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

• ChemBase ID: 203184
• Molecular Formular: C33H36N4O6S
• Molecular Mass: 616.72714
• Monoisotopic Mass: 616.23555589
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)Cc2c[nH]c3c2cccc3)CC1)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C33H36N4O6S/c1-22-11-13-26(14-12-22)44(42,43)36-29(19-23-7-3-2-4-8-23)32(39)37-17-15-24(16-18-37)31(38)35-30(33(40)41)20-25-21-34-28-10-6-5-9-27(25)28/h2-14,21,24,29-30,34,36H,15-20H2,1H3,(H,35,38)(H,40,41)/t29-,30-/m0/s1
• InChIKey: KZEFBUGIMPTBHU-KYJUHHDHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259094
• PubChem CID: 16400583

CALCULATED PROPERTIES

• Acid pKa: 3.9423325
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.3866017
• LogD (pH = 7.4): 0.7599077
• Log P: 3.9515374
• Molar Refractivity: 166.3517 cm^3
• Polarizability: 66.05506 Å^3
• Polar Surface Area: 148.67 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds