Ac-Ala-Met-Val-Ser-Glu-Phe-Leu-Lys-Gln-Ala-Trp-Phe-Ile-Glu-Asn-Glu-Glu-Gln-Glu-Tyr-Val-Gln-Thr-Val-Lys-OH - ≥99% , CAS No.151988-33-9

CAS: 151988-33-9 Cat. No.: A1226159 Molecular Weight: 3089.46 PubChem CID: 16138723

GRADE & PURITY ≥99%

Storage

Protected from light,Desiccated,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Specifications & Purity

≥99%

Storage

Protected from light, Desiccated, Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoic acid
• InChIKey: ODWGEWZOPBDSHW-ISLQBSBZSA-N
• INCHI: 1S/C141H210N32O44S/c1-16-73(10)115(139(214)160-93(48-56-111(190)191)126(201)167-101(66-106(147)181)132(207)157-90(45-53-108(184)185)123(198)155-89(44-52-107(182)183)122(197)154-87(42-50-104(145)179)121(196)156-91(46-54-109(186)187)124(199)165-99(64-80-37-39-82(177)40-38-80)133(208)170-112(70(4)5)136(211)159-88(43-51-105(146)180)127(202)173-116(76(13)175)140(215)171-114(72(8)9)137(212)161-95(141(216)217)36-26-28-59-143)172-134(209)98(63-79-31-21-18-22-32-79)166-131(206)100(65-81-67-148-84-34-24-23-33-83(81)84)162-118(193)75(12)150-119(194)86(41-49-103(144)178)153-120(195)85(35-25-27-58-142)152-129(204)96(61-69(2)3)163-130(205)97(62-78-29-19-17-20-30-78)164-125(200)92(47-55-110(188)189)158-135(210)102(68-174)168-138(213)113(71(6)7)169-128(203)94(57-60-218-15)151-117(192)74(11)149-77(14)176/h17-24,29-34,37-40,67,69-76,85-102,112-116,148,174-175,177H,16,25-28,35-36,41-66,68,142-143H2,1-15H3,(H2,144,178)(H2,145,179)(H2,146,180)(H2,147,181)(H,149,176)(H,150,194)(H,151,192)(H,152,204)(H,153,195)(H,154,197)(H,155,198)(H,156,196)(H,157,207)(H,158,210)(H,159,211)(H,160,214)(H,161,212)(H,162,193)(H,163,205)(H,164,200)(H,165,199)(H,166,206)(H,167,201)(H,168,213)(H,169,203)(H,170,208)(H,171,215)(H,172,209)(H,173,202)(H,182,183)(H,184,185)(H,186,187)(H,188,189)(H,190,191)(H,216,217)/t73-,74-,75-,76+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,112-,113-,114-,115-,116-/m0/s1
• Isomeric SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)C
• PubChem CID: 16138723
• Molecular Weight: 3089.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic Polymers
    • Class Polypeptides

• Kingdom: Organic compounds
• Superclass: Organic Polymers
• Class: Polypeptides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Polypeptides
• Alternative Parents: Hexacarboxylic acids and derivatives Peptides Tyrosine and derivatives Phenylalanine and derivatives Glutamic acid and derivatives Glutamine and derivatives Isoleucine and derivatives Leucine and derivatives Asparagine and derivatives Methionine and derivatives Valine and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Tryptamines and derivatives Serine and derivatives Alanine and derivatives Amphetamines and derivatives 3-alkylindoles Hydroxy fatty acids 1-hydroxy-2-unsubstituted benzenoids Amino fatty acids Substituted pyrroles N-acyl amines Acetamides Heteroaromatic compounds Primary carboxylic acid amides Amino acids Secondary alcohols Secondary carboxylic acid amides Sulfenyl compounds Dialkylthioethers Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Primary alcohols Organic oxides Carbonyl compounds Monoalkylamines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Polypeptide - Alpha peptide - Hexacarboxylic acid or derivatives - Tyrosine or derivatives - Phenylalanine or derivatives - Glutamic acid or derivatives - Glutamine or derivatives - Methionine or derivatives - Asparagine or derivatives - Isoleucine or derivatives - Leucine or derivatives - N-acyl-l-alpha-amino acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Valine or derivatives - Alpha-amino acid amide - Triptan - Serine or derivatives - Alanine or derivatives - Amphetamine or derivatives - Alpha-amino acid or derivatives - 3-alkylindole - N-substituted-alpha-amino acid - Indole - Indole or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Amino fatty acid - Hydroxy fatty acid - Phenol - Benzenoid - Substituted pyrrole - Monocyclic benzene moiety - Fatty amide - N-acyl-amine - Fatty acyl - Heteroaromatic compound - Pyrrole - Acetamide - Primary carboxylic acid amide - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Amino acid - Secondary alcohol - Organoheterocyclic compound - Sulfenyl compound - Azacycle - Dialkylthioether - Thioether - Carboxylic acid derivative - Carboxylic acid - Primary amine - Alcohol - Hydrocarbon derivative - Primary aliphatic amine - Carbonyl group - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organooxygen compound - Amine - Organosulfur compound - Organic oxygen compound - Primary alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 3089.400 g/mol
• XLogP3: -8.500
• Hydrogen Bond Donor Count: 41
• Hydrogen Bond Acceptor Count: 47
• Rotatable Bond Count: 104
• Exact Mass: 3088.49 Da
• Monoisotopic Mass: 3087.49 Da
• Topological Polar Surface Area: 1280.000 Ų
• Heavy Atom Count: 218
• Formal Charge: 0
• Complexity: 7110.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 27
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1