(2S)-2-({1-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl}formamido)-4-carbamoylbutanoic acid

• ChemBase ID: 214195
• Molecular Formular: C27H38N4O7
• Molecular Mass: 530.61322
• Monoisotopic Mass: 530.27404958
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)O)CCC(=O)N)(CC2)c2ccccc2)CCC1
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C27H38N4O7/c1-26(2,3)38-25(37)31-15-7-10-20(31)22(33)30-16-13-27(14-17-30,18-8-5-4-6-9-18)24(36)29-19(23(34)35)11-12-21(28)32/h4-6,8-9,19-20H,7,10-17H2,1-3H3,(H2,28,32)(H,29,36)(H,34,35)/t19-,20-/m0/s1
• InChIKey: NIXFVGYUFBCBRI-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl}formamido)-4-carbamoylbutanoic acid
• IUPAC Traditional name: (2S)-2-({1-[(2S)-1-(tert-butoxycarbonyl)pyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl}formamido)-4-carbamoylbutanoic acid

Database IDs

• PubChem SID: 164270105
• PubChem CID: 16405298

CALCULATED PROPERTIES

• Acid pKa: 3.7935345
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.81567186
• LogD (pH = 7.4): -2.3725662
• Log P: 0.8927778
• Molar Refractivity: 137.5629 cm^3
• Polarizability: 53.68989 Å^3
• Polar Surface Area: 159.34 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds