(2S)-2-({1-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-carbamoylpropanoic acid

• ChemBase ID: 214729
• Molecular Formular: C26H36N4O7
• Molecular Mass: 516.58664
• Monoisotopic Mass: 516.25839951
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@@H](CC(=O)N)C(=O)O)(CC2)c2ccccc2)CCC1
• Canonical SMILES: NC(=O)C[C@@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C26H36N4O7/c1-25(2,3)37-24(36)30-13-7-10-19(30)21(32)29-14-11-26(12-15-29,17-8-5-4-6-9-17)23(35)28-18(22(33)34)16-20(27)31/h4-6,8-9,18-19H,7,10-16H2,1-3H3,(H2,27,31)(H,28,35)(H,33,34)/t18-,19-/m0/s1
• InChIKey: SPBXPULOXXTYEM-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-carbamoylpropanoic acid
• IUPAC Traditional name: (2S)-2-({1-[(2S)-1-(tert-butoxycarbonyl)pyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-carbamoylpropanoic acid

Database IDs

• PubChem SID: 164270639
• PubChem CID: 16405425

CALCULATED PROPERTIES

• Acid pKa: 3.7365654
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.1593639
• LogD (pH = 7.4): -2.6862545
• Log P: 0.60411656
• Molar Refractivity: 132.8079 cm^3
• Polarizability: 51.860043 Å^3
• Polar Surface Area: 159.34 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds