Malantide , CAS No.86555-35-3

CAS: 86555-35-3 Cat. No.: M1272347 Molecular Weight: 1633.89 PubChem CID: 135765

Storage

Desiccated,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Storage

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.

Names and Identifiers

• Canonical Smiles: CCC(C)C(C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)CNC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CCCN=C(N)N)N
• IUPAC Name: (2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
• InChIKey: COABRICCWCYCPI-ZYLNUDMXSA-N
• INCHI: 1S/C72H124N22O21/c1-8-39(6)56(70(114)115)92-62(106)45(18-10-12-28-74)85-63(107)48(32-37(2)3)88-66(110)52-20-15-31-94(52)69(113)47(25-26-54(100)101)87-64(108)49(33-41-21-23-42(98)24-22-41)89-67(111)55(38(4)5)91-65(109)51(36-96)83-53(99)34-82-59(103)50(35-95)90-61(105)46(19-14-30-81-72(78)79)84-60(104)44(17-9-11-27-73)86-68(112)57(40(7)97)93-58(102)43(75)16-13-29-80-71(76)77/h21-24,37-40,43-52,55-57,95-98H,8-20,25-36,73-75H2,1-7H3,(H,82,103)(H,83,99)(H,84,104)(H,85,107)(H,86,112)(H,87,108)(H,88,110)(H,89,111)(H,90,105)(H,91,109)(H,92,106)(H,93,102)(H,100,101)(H,114,115)(H4,76,77,80)(H4,78,79,81)/t39-,40+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,55-,56-,57-/m0/s1
• Isomeric SMILES: CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)N
• PubChem CID: 135765
• Molecular Weight: 1633.89

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: Peptides Tyrosine and derivatives Phenylalanine and derivatives Leucine and derivatives Isoleucine and derivatives Valine and derivatives Proline and derivatives N-acyl-L-alpha-amino acids Serine and derivatives Alpha amino acid amides Amphetamines and derivatives Pyrrolidinecarboxamides N-acylpyrrolidines 1-hydroxy-2-unsubstituted benzenoids N-acyl amines Dicarboxylic acids and derivatives Tertiary carboxylic acid amides Secondary carboxylic acid amides Secondary alcohols Guanidines Amino acids Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Carboximidamides Azacyclic compounds Primary alcohols Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polypeptide - Alpha peptide - Tyrosine or derivatives - Phenylalanine or derivatives - Leucine or derivatives - Isoleucine or derivatives - Valine or derivatives - Proline or derivatives - N-acyl-l-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Serine or derivatives - Alpha-amino acid amide - Amphetamine or derivatives - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - Pyrrolidine-2-carboxamide - Pyrrolidine carboxylic acid or derivatives - N-acylpyrrolidine - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fatty acyl - Benzenoid - N-acyl-amine - Fatty amide - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Pyrrolidine - Amino acid - Secondary carboxylic acid amide - Secondary alcohol - Guanidine - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Amine - Alcohol - Aromatic heteromonocyclic 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: 1633.900 g/mol
• XLogP3: -9.900
• Hydrogen Bond Donor Count: 25
• Hydrogen Bond Acceptor Count: 26
• Rotatable Bond Count: 55
• Exact Mass: 1632.93 Da
• Monoisotopic Mass: 1632.93 Da
• Topological Polar Surface Area: 732.000 Ų
• Heavy Atom Count: 115
• Formal Charge: 0
• Complexity: 3250.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 15
• 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