(2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)-4-methylpentanoic acid

• ChemBase ID: 203241
• Molecular Formular: C28H40N4O6
• Molecular Mass: 528.6404
• Monoisotopic Mass: 528.29478502
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)CC(C)C)CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C28H40N4O6/c1-17(2)14-23(26(35)36)30-24(33)18-10-12-32(13-11-18)25(34)22(31-27(37)38-28(3,4)5)15-19-16-29-21-9-7-6-8-20(19)21/h6-9,16-18,22-23,29H,10-15H2,1-5H3,(H,30,33)(H,31,37)(H,35,36)/t22-,23-/m0/s1
• InChIKey: XMYMZDKWHHSENA-GOTSBHOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)-4-methylpentanoic acid

Database IDs

• PubChem SID: 164259151
• PubChem CID: 16400621

CALCULATED PROPERTIES

• Acid pKa: 3.940577
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.5329549
• LogD (pH = 7.4): -0.09258121
• Log P: 3.0995858
• Molar Refractivity: 142.0443 cm^3
• Polarizability: 56.479057 Å^3
• Polar Surface Area: 140.83 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds