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

• ChemBase ID: 202313
• Molecular Formular: C29H36N4O6S
• Molecular Mass: 568.68434
• Monoisotopic Mass: 568.23555589
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)Cc2c[nH]c3c2cccc3)CC1)C(C)C)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)C(C)C
• InChI: InChI=1S/C29H36N4O6S/c1-18(2)26(32-40(38,39)22-10-8-19(3)9-11-22)28(35)33-14-12-20(13-15-33)27(34)31-25(29(36)37)16-21-17-30-24-7-5-4-6-23(21)24/h4-11,17-18,20,25-26,30,32H,12-16H2,1-3H3,(H,31,34)(H,36,37)/t25-,26-/m0/s1
• InChIKey: LVRWMESCLOLWAH-UIOOFZCWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258223
• PubChem CID: 16400086

CALCULATED PROPERTIES

• Acid pKa: 3.9423327
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.6177706
• LogD (pH = 7.4): -0.008923315
• Log P: 3.1827064
• Molar Refractivity: 150.7283 cm^3
• Polarizability: 60.158165 Å^3
• Polar Surface Area: 148.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds