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

• ChemBase ID: 202380
• Molecular Formular: C30H38N4O6S
• Molecular Mass: 582.71092
• Monoisotopic Mass: 582.25120596
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)Cc2c[nH]c3c2cccc3)CC1)C(CC)C)c1ccc(cc1)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C30H38N4O6S/c1-4-20(3)27(33-41(39,40)23-11-9-19(2)10-12-23)29(36)34-15-13-21(14-16-34)28(35)32-26(30(37)38)17-22-18-31-25-8-6-5-7-24(22)25/h5-12,18,20-21,26-27,31,33H,4,13-17H2,1-3H3,(H,32,35)(H,37,38)/t20?,26-,27-/m0/s1
• InChIKey: HEXCLMVXTUWSSM-MPEZEPLXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258290
• PubChem CID: 16400125

CALCULATED PROPERTIES

• Acid pKa: 3.9423327
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.0623393
• LogD (pH = 7.4): 0.43564534
• Log P: 3.627275
• Molar Refractivity: 155.3293 cm^3
• Polarizability: 61.9961 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