Kemptamide , CAS No.89315-28-6

CAS: 89315-28-6 Cat. No.: K1222853 PubChem CID: 192227

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

Canonical Smiles

CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CO)C(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)N)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)N

IUPAC Name

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide

InChIKey

XXCSQHMDTJAWNX-PVKGJVGDSA-N

INCHI

1S/C65H112N24O18/c1-33(2)49(61(105)84-42(29-36-15-6-5-7-16-36)57(101)85-44(31-90)51(71)95)87-58(102)43(30-48(70)94)83-59(103)45(32-91)86-62(106)50(35(4)92)88-52(96)34(3)78-54(98)39(19-12-26-76-64(72)73)80-56(100)40(22-23-47(69)93)81-60(104)46-21-14-28-89(46)63(107)41(20-13-27-77-65(74)75)82-55(99)38(18-9-11-25-67)79-53(97)37(68)17-8-10-24-66/h5-7,15-16,33-35,37-46,49-50,90-92H,8-14,17-32,66-68H2,1-4H3,(H2,69,93)(H2,70,94)(H2,71,95)(H,78,98)(H,79,97)(H,80,100)(H,81,104)(H,82,99)(H,83,103)(H,84,105)(H,85,101)(H,86,106)(H,87,102)(H,88,96)(H4,72,73,76)(H4,74,75,77)/t34-,35+,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,49-,50-/m0/s1

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N)O

Alternate CAS

89315-28-6

PubChem CID

192227

MeSH Entry Terms

kemptamide

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 Phenylalanine and derivatives Glutamine and derivatives Asparagine and derivatives Valine and derivatives N-acyl-alpha amino acids and derivatives Proline and derivatives Serine and derivatives Alpha amino acid amides Alanine and derivatives Amphetamines and derivatives N-acylpyrrolidines Pyrrolidinecarboxamides N-acyl amines Tertiary carboxylic acid amides Secondary alcohols Guanidines Secondary carboxylic acid amides Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboximidamides Carbonyl compounds Primary alcohols Organic oxides Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polypeptide - Alpha peptide - Phenylalanine or derivatives - Glutamine or derivatives - Asparagine or derivatives - N-acyl-alpha amino acid or derivatives - Valine or derivatives - Proline or derivatives - Alpha-amino acid amide - Serine or derivatives - Alanine or derivatives - Amphetamine or derivatives - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - N-acylpyrrolidine - Pyrrolidine-2-carboxamide - Pyrrolidine carboxylic acid or derivatives - Monocyclic benzene moiety - Fatty amide - N-acyl-amine - Fatty acyl - Benzenoid - Pyrrolidine - Tertiary carboxylic acid amide - Secondary alcohol - Primary carboxylic acid amide - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Guanidine - Organic 1,3-dipolar compound - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Azacycle - Carboxylic acid derivative - Amine - Primary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Alcohol - Organic oxide - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Primary alcohol - Primary amine - 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: 1517.700 g/mol
• XLogP3: -9.800
• Hydrogen Bond Donor Count: 24
• Hydrogen Bond Acceptor Count: 23
• Rotatable Bond Count: 51
• Exact Mass: 1516.86 Da
• Monoisotopic Mass: 1516.86 Da
• Topological Polar Surface Area: 737.000 Ų
• Heavy Atom Count: 107
• Formal Charge: 0
• Complexity: 3040.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 14
• 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