tachyplesin peptide, Tachypleus tridentatus , CAS No.118231-04-2

CAS: 118231-04-2 Cat. No.: T962409 PubChem CID: 16129721

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC4=CC=C(C=C4)O)CCCNC(=N)N)CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CCCCN)N)CC7=CC=CC=C7)CCCNC(=N)N)C(C)C
• IUPAC Name: (1R,4S,7S,10S,13R,18R,21S,24S,27S,30R,33S,39S,42S)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-10-benzyl-33-[(2S)-butan-2-yl]-7,21,24,39-tetrakis(3-carbamimidamidopropyl)-13-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-27,42-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-4-propan-2-yl-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecazabicyclo[28.14.4]octatetracontane-18-carboxamide
• InChIKey: ZJQFYZCNRTZAIM-PMXBASNASA-N
• INCHI: 1S/C99H151N35O19S4/c1-5-53(4)78-94(153)132-75-51-157-156-50-74(91(150)127-69(43-55-28-32-58(135)33-29-55)85(144)121-64(24-14-38-114-96(105)106)81(140)119-47-76(137)133-78)131-93(152)77(52(2)3)134-84(143)67(27-17-41-117-99(111)112)124-86(145)68(42-54-18-7-6-8-19-54)126-90(149)73(130-88(147)71(125-80(139)61(101)21-11-12-36-100)45-57-46-118-62-22-10-9-20-60(57)62)49-155-154-48-72(89(148)120-63(79(102)138)23-13-37-113-95(103)104)129-83(142)66(26-16-40-116-98(109)110)122-82(141)65(25-15-39-115-97(107)108)123-87(146)70(128-92(75)151)44-56-30-34-59(136)35-31-56/h6-10,18-20,22,28-35,46,52-53,61,63-75,77-78,118,135-136H,5,11-17,21,23-27,36-45,47-51,100-101H2,1-4H3,(H2,102,138)(H,119,140)(H,120,148)(H,121,144)(H,122,141)(H,123,146)(H,124,145)(H,125,139)(H,126,149)(H,127,150)(H,128,151)(H,129,142)(H,130,147)(H,131,152)(H,132,153)(H,133,137)(H,134,143)(H4,103,104,113)(H4,105,106,114)(H4,107,108,115)(H4,109,110,116)(H4,111,112,117)/t53-,61-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,77-,78-/m0/s1
• Isomeric SMILES: CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC4=CC=C(C=C4)O)CCCNC(=N)N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CCCCN)N)CC7=CC=CC=C7)CCCNC(=N)N)C(C)C
• Alternate CAS: 118231-04-2
• PubChem CID: 16129721
• MeSH Entry Terms: RGD-tachyplesin;tachyplesin;tachyplesin I;tachyplesin II;tachyplesin III;tachyplesin peptide, Tachypleus tridentatus

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: Cyclic peptides Arginine and derivatives N-acyl-alpha amino acids and derivatives Macrolactams Tryptamines and derivatives Alpha amino acid amides 3-alkylindoles 1-hydroxy-2-unsubstituted benzenoids Substituted pyrroles Benzene and substituted derivatives N-acyl amines Heteroaromatic compounds Secondary carboxylic acid amides Primary carboxylic acid amides Lactams Organic disulfides Guanidines Azacyclic compounds Carboximidamides Carbonyl compounds Hydrocarbon derivatives Imines Monoalkylamines Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Polypeptide - Cyclic alpha peptide - Arginine or derivatives - Macrolactam - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Triptan - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Indole or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Fatty amide - Fatty acyl - N-acyl-amine - Benzenoid - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Amino acid or derivatives - Secondary carboxylic acid amide - Organic disulfide - Primary carboxylic acid amide - Carboxamide group - Lactam - Guanidine - Carboximidamide - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Imine - Organic oxide - Carbonyl group - Organic nitrogen compound - Primary amine - Primary aliphatic amine - Amine - Organonitrogen 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: 2263.800 g/mol
• XLogP3: -2.700
• Hydrogen Bond Donor Count: 37
• Hydrogen Bond Acceptor Count: 30
• Rotatable Bond Count: 47
• Exact Mass: 2263.08 Da
• Monoisotopic Mass: 2262.08 Da
• Topological Polar Surface Area: 1030.000 Ų
• Heavy Atom Count: 157
• Formal Charge: 0
• Complexity: 4720.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 17
• 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