(2S)-3-(1H-indol-3-yl)-2-({1-[(2S)-2-(4-methylbenzenesulfonamido)-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)propanoic acid

• ChemBase ID: 202307
• Molecular Formular: C29H36N4O6S2
• Molecular Mass: 600.74934
• Monoisotopic Mass: 600.20762689
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)Cc2c[nH]c3c2cccc3)CC1)CCSC)c1ccc(cc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C29H36N4O6S2/c1-19-7-9-22(10-8-19)41(38,39)32-25(13-16-40-2)28(35)33-14-11-20(12-15-33)27(34)31-26(29(36)37)17-21-18-30-24-6-4-3-5-23(21)24/h3-10,18,20,25-26,30,32H,11-17H2,1-2H3,(H,31,34)(H,36,37)/t25-,26-/m0/s1
• InChIKey: RNOHRPQDCWPFEO-UIOOFZCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-({1-[(2S)-2-(4-methylbenzenesulfonamido)-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-({1-[(2S)-2-(4-methylbenzenesulfonamido)-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)propanoic acid

Database IDs

• PubChem SID: 164258217
• PubChem CID: 16400081

CALCULATED PROPERTIES

• Acid pKa: 3.9423325
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.3817037
• LogD (pH = 7.4): -0.2449894
• Log P: 2.9466395
• Molar Refractivity: 158.8214 cm^3
• Polarizability: 63.2222 Å^3
• Polar Surface Area: 148.67 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds