(2S)-6-amino-2-[(2R)-2-({2-[(2S)-2-{[(1R)-5-amino-1-(phenylcarbamoyl)pentyl]carbamoyl}-2-butylethyl]hydrazin-1-yl}methyl)hexanamido]-N-phenylhexanamide

• ChemBase ID: 3305
• Molecular Formular: C38H62N8O4
• Molecular Mass: 694.95008
• Monoisotopic Mass: 694.4894025
• SMILES: CCCC[C@@H](CNNC[C@@H](CCCC)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)Nc1ccccc1
• Canonical SMILES: CCCC[C@H](C(=O)N[C@@H](C(=O)Nc1ccccc1)CCCCN)CNNC[C@H](C(=O)N[C@H](C(=O)Nc1ccccc1)CCCCN)CCCC
• InChI: InChI=1S/C38H62N8O4/c1-3-5-17-29(35(47)45-33(23-13-15-25-39)37(49)43-31-19-9-7-10-20-31)27-41-42-28-30(18-6-4-2)36(48)46-34(24-14-16-26-40)38(50)44-32-21-11-8-12-22-32/h7-12,19-22,29-30,33-34,41-42H,3-6,13-18,23-28,39-40H2,1-2H3,(H,43,49)(H,44,50)(H,45,47)(H,46,48)/t29-,30+,33+,34-
• InChIKey: YFMXWONORHSZEM-JDYLGNGMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-amino-2-[(2R)-2-({2-[(2S)-2-{[(1R)-5-amino-1-(phenylcarbamoyl)pentyl]carbamoyl}-2-butylethyl]hydrazin-1-yl}methyl)hexanamido]-N-phenylhexanamide
• IUPAC Traditional name: (2S)-6-amino-2-[(2R)-2-({2-[(2S)-2-{[(1R)-5-amino-1-(phenylcarbamoyl)pentyl]carbamoyl}-2-butylethyl]hydrazin-1-yl}methyl)hexanamido]-N-phenylhexanamide
• Synonyms: 2-{N'-[2-(5-Amino-1-Phenylcarbamoyl-Pentylcarbamoyl)-Hexyl]-Hydrazinomethyl}-Hexanoic Acid(5-Amino-1-Phenylcarbamoyl-Pentyl)-Amide

Database IDs

• PubChem SID: 46507126; 160966747
• PubChem CID: 46936743

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.438097
• H Acceptors: 8
• H Donor: 8
• LogD (pH = 5.5): -2.3181908
• LogD (pH = 7.4): -1.0874683
• Log P: 4.1287026
• Molar Refractivity: 223.32 cm^3
• Polarizability: 78.52458 Å^3
• Polar Surface Area: 192.5 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 2.29
• LOG S: -5.23
• Solubility (Water): 4.14e-03 g/l

DETAILS

DrugBank - DB03648

Drug information: experimental