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

• ChemBase ID: 202715
• Molecular Formular: C27H32N4O6S
• Molecular Mass: 540.63118
• Monoisotopic Mass: 540.20425576
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)Cc2c[nH]c3c2cccc3)CC1)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
• InChI: InChI=1S/C27H32N4O6S/c1-17-7-9-21(10-8-17)38(36,37)30-18(2)26(33)31-13-11-19(12-14-31)25(32)29-24(27(34)35)15-20-16-28-23-6-4-3-5-22(20)23/h3-10,16,18-19,24,28,30H,11-15H2,1-2H3,(H,29,32)(H,34,35)/t18-,24-/m0/s1
• InChIKey: DWPZSOLOUWKGBU-UUOWRZLLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258625
• PubChem CID: 16400316

CALCULATED PROPERTIES

• Acid pKa: 3.9423325
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.7302754
• LogD (pH = 7.4): -0.89641684
• Log P: 2.295211
• Molar Refractivity: 141.7327 cm^3
• Polarizability: 56.483826 Å^3
• Polar Surface Area: 148.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds