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

• ChemBase ID: 212945
• Molecular Formular: C30H37N3O6
• Molecular Mass: 535.63128
• Monoisotopic Mass: 535.26823592
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@@H](C(=O)O)c3ccccc3)(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)OC(C)(C)C)N1CCC(CC1)(c1ccccc1)C(=O)N[C@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C30H37N3O6/c1-29(2,3)39-28(38)33-18-10-15-23(33)25(34)32-19-16-30(17-20-32,22-13-8-5-9-14-22)27(37)31-24(26(35)36)21-11-6-4-7-12-21/h4-9,11-14,23-24H,10,15-20H2,1-3H3,(H,31,37)(H,35,36)/t23-,24+/m0/s1
• InChIKey: DMHIQYRGKQLSBK-BJKOFHAPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268855
• PubChem CID: 16404765

CALCULATED PROPERTIES

• Acid pKa: 3.792784
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7113701
• LogD (pH = 7.4): 0.15485324
• Log P: 3.4205363
• Molar Refractivity: 144.8143 cm^3
• Polarizability: 56.465237 Å^3
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds