substance P, Arg(1)-Pro(2)-Trp(7),(9)-LeuNH(2)(11)- , CAS No.84676-91-5

CAS: 84676-91-5 Cat. No.: S957220 Molecular Weight: 1497.800

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

ANTAGONIST

Names and Identifiers

• Canonical Smiles: CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CCCCN)NC(=O)[C@H]7CCCN7C(=O)[C@@H](CCCN=C(N)N)N
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2R)-1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide
• InChIKey: SAPCBHPQLCZCDV-QVBDNUAOSA-N
• INCHI: 1S/C75H108N20O13/c1-42(2)35-55(64(80)98)89-67(101)56(36-43(3)4)90-69(103)59(39-46-41-85-51-23-11-9-20-48(46)51)93-68(102)57(37-44-17-6-5-7-18-44)91-70(104)58(38-45-40-84-50-22-10-8-19-47(45)50)92-66(100)52(27-29-62(78)96)86-65(99)53(28-30-63(79)97)87-71(105)61-26-16-34-95(61)74(108)54(24-12-13-31-76)88-72(106)60-25-15-33-94(60)73(107)49(77)21-14-32-83-75(81)82/h5-11,17-20,22-23,40-43,49,52-61,84-85H,12-16,21,24-39,76-77H2,1-4H3,(H2,78,96)(H2,79,97)(H2,80,98)(H,86,99)(H,87,105)(H,88,106)(H,89,101)(H,90,103)(H,91,104)(H,92,100)(H,93,102)(H4,81,82,83)/t49-,52+,53+,54+,55+,56+,57+,58-,59-,60-,61+/m1/s1
• Molecular Weight: 1497.800

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 Leucine and derivatives N-acyl-alpha amino acids and derivatives Proline and derivatives Alpha amino acid amides Tryptamines and derivatives 3-alkylindoles Amphetamines and derivatives Pyrrolidinecarboxamides N-acylpyrrolidines Substituted pyrroles N-acyl amines Tertiary carboxylic acid amides Heteroaromatic compounds Primary carboxylic acid amides Secondary carboxylic acid amides Guanidines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboximidamides Organic oxides Carbonyl compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Polypeptide - Alpha peptide - Phenylalanine or derivatives - Glutamine or derivatives - Leucine or derivatives - Proline or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Triptan - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - 3-alkylindole - Indole - Indole or derivatives - Pyrrolidine-2-carboxamide - Pyrrolidine carboxylic acid or derivatives - N-acylpyrrolidine - Fatty amide - N-acyl-amine - Fatty acyl - Substituted pyrrole - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrolidine - Pyrrole - Amino acid or derivatives - Carboxamide group - Guanidine - Secondary carboxylic acid amide - Primary carboxylic acid amide - Carboximidamide - Azacycle - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Organoheterocyclic compound - Primary amine - Organic oxide - Organic oxygen compound - Carbonyl group - Primary aliphatic amine - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen 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: 1497.800 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 17
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 43
• Exact Mass: 1496.84 Da
• Monoisotopic Mass: 1496.84 Da
• Topological Polar Surface Area: 551.000 Ų
• Heavy Atom Count: 108
• Formal Charge: 0
• Complexity: 3100.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• 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