Nff 3 - ≥95% , CAS No.158584-09-9

CAS: 158584-09-9 Cat. No.: N1003318 PubChem CID: 16131108

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCNC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])C(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C4CCCN4C(=O)C(CCCCN)NC(=O)C5CCCN5C(=O)C(CCCNC(=N)N)NC(=O)CC6=CC(=O)OC7=C6C=CC(=C7)OC
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• InChIKey: TVZDWYYXHAIMCR-BKNSPTOHSA-N
• INCHI: 1S/C78H110N22O20/c1-5-16-53(68(106)95-58(37-45-42-88-50-18-7-6-17-48(45)50)71(109)92-54(21-12-33-86-77(81)82)69(107)90-52(67(80)105)19-9-11-32-85-51-28-25-46(99(115)116)40-61(51)100(117)118)91-70(108)55(29-30-64(102)103)93-74(112)66(43(2)3)96-73(111)60-24-15-36-98(60)76(114)57(20-8-10-31-79)94-72(110)59-23-14-35-97(59)75(113)56(22-13-34-87-78(83)84)89-63(101)38-44-39-65(104)120-62-41-47(119-4)26-27-49(44)62/h6-7,17-18,25-28,39-43,52-60,66,85,88H,5,8-16,19-24,29-38,79H2,1-4H3,(H2,80,105)(H,89,101)(H,90,107)(H,91,108)(H,92,109)(H,93,112)(H,94,110)(H,95,106)(H,96,111)(H,102,103)(H4,81,82,86)(H4,83,84,87)/t52-,53-,54-,55-,56-,57-,58-,59-,60-,66-/m0/s1
• Isomeric SMILES: CCC[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCNC(=N)N)NC(=O)CC6=CC(=O)OC7=C6C=CC(=C7)OC
• Alternate CAS: 158584-09-9
• PubChem CID: 16131108
• MeSH Entry Terms: ((7-methoxycoumarin-4-yl)acetyl)arginyl-prolyl-lysyl-prolyl-valyl-glutamyl-norvalyl-tryptophyl-arginyl-(2,4-dinitrophenyl)lysinamide;Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2;NFF 3;NFF-3

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 Arginine and derivatives Glutamic acid and derivatives Valine and derivatives Dinitroanilines N-acyl-alpha amino acids and derivatives Proline and derivatives Tryptamines and derivatives Alpha amino acid amides Coumarins and derivatives 1-benzopyrans 3-alkylindoles Nitrobenzenes Phenylalkylamines Anisoles Pyrrolidinecarboxamides N-acylpyrrolidines Nitroaromatic compounds Secondary alkylarylamines Pyranones and derivatives Alkyl aryl ethers N-acyl amines Substituted pyrroles Tertiary carboxylic acid amides Heteroaromatic compounds Lactones Amino acids Guanidines Secondary carboxylic acid amides Primary carboxylic acid amides Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboximidamides Carbonyl compounds Hydrocarbon derivatives Imines Monoalkylamines Organic oxides Organic salts Organic zwitterions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Polypeptide - Alpha peptide - Arginine or derivatives - Glutamic acid or derivatives - Valine or derivatives - Proline or derivatives - Dinitroaniline - N-acyl-alpha amino acid or derivatives - Triptan - Alpha-amino acid amide - Coumarin - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - 1-benzopyran - Benzopyran - 3-alkylindole - Nitrobenzene - Indole or derivatives - Indole - Pyrrolidine carboxylic acid or derivatives - Aniline or substituted anilines - Phenylalkylamine - N-acylpyrrolidine - Phenol ether - Pyrrolidine-2-carboxamide - Nitroaromatic compound - Anisole - Secondary aliphatic/aromatic amine - Pyranone - Alkyl aryl ether - Benzenoid - Substituted pyrrole - Fatty acyl - Pyran - N-acyl-amine - Fatty amide - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrole - Pyrrolidine - Primary carboxylic acid amide - Amino acid - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Organic nitro compound - Guanidine - Lactone - C-nitro compound - Secondary amine - Carboximidamide - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Azacycle - Ether - Organic oxoazanium - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Amine - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Imine - Organic nitrogen compound - Organic salt - Organic zwitterion - Primary aliphatic amine - Primary amine - Carbonyl group - Organooxygen compound - Organic oxygen compound - 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: 1675.800 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 19
• Hydrogen Bond Acceptor Count: 24
• Rotatable Bond Count: 49
• Exact Mass: 1674.83 Da
• Monoisotopic Mass: 1674.83 Da
• Topological Polar Surface Area: 659.000 Ų
• Heavy Atom Count: 120
• Formal Charge: 0
• Complexity: 3620.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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