(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-3-carboxypropyl]carbamoyl}-4-acetamidobutanoic acid

• ChemBase ID: 125604
• Molecular Formular: C34H60N14O12S
• Molecular Mass: 888.9918
• Monoisotopic Mass: 888.42358443
• SMILES: CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N
• Canonical SMILES: CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)CCCNC(=N)N)CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CCC(=O)O)CCC(=O)O
• InChI: InChI=1S/C34H60N14O12S/c1-17(49)43-20(8-11-25(51)52)29(57)47-22(9-12-26(53)54)31(59)48-23(13-16-61-2)32(60)46-21(7-10-24(35)50)30(58)45-19(6-4-15-42-34(39)40)28(56)44-18(27(36)55)5-3-14-41-33(37)38/h18-23H,3-16H2,1-2H3,(H2,35,50)(H2,36,55)(H,43,49)(H,44,56)(H,45,58)(H,46,60)(H,47,57)(H,48,59)(H,51,52)(H,53,54)(H4,37,38,41)(H4,39,40,42)/t18-,19-,20-,21-,22-,23-/m0/s1
• InChIKey: RJZNPROJTJSYLC-LLINQDLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-3-carboxypropyl]carbamoyl}-4-acetamidobutanoic acid
• IUPAC Traditional name: acetyl hexapeptide-3
• Synonyms: (6S,9S,12S,15S,18S,21S)-21-Acetamido-1-amino-12-(3-amino-3-oxopropyl)-6-carbamoyl-18-(2-carboxyethyl)-9-(3-guanidinopropyl)-1-imino-15-(2-(methylthio)ethyl)-8,11,14,17,20-pentaoxo-2,7,10,13,16,19-hexaazatetracosan-24-oic acid; Argireline; Acetyl hexapeptide-3

Database IDs

• CAS Number: 616204-22-9
• PubChem SID: 162219954
• PubChem CID: 11228338
• Chemspider ID: 9403386
• Wikipedia Title: Acetyl_hexapeptide-3

CALCULATED PROPERTIES

• Acid pKa: -1.332216
• H Acceptors: 18
• H Donor: 16
• LogD (pH = 5.5): -10.586093
• LogD (pH = 7.4): -10.57488
• Log P: -10.574873
• Molar Refractivity: 236.384 cm^3
• Polarizability: 83.6632 Å^3
• Polar Surface Area: 459.18 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false