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

• ChemBase ID: 212410
• Molecular Formular: C31H39N3O6
• Molecular Mass: 549.65786
• Monoisotopic Mass: 549.28388598
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)O)Cc3ccccc3)(CC2)c2ccccc2)CCC1
• Canonical SMILES: OC(=O)[C@@H](NC(=O)C1(CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C31H39N3O6/c1-30(2,3)40-29(39)34-18-10-15-25(34)26(35)33-19-16-31(17-20-33,23-13-8-5-9-14-23)28(38)32-24(27(36)37)21-22-11-6-4-7-12-22/h4-9,11-14,24-25H,10,15-21H2,1-3H3,(H,32,38)(H,36,37)/t24-,25-/m0/s1
• InChIKey: WGBGCKVPFPSDCV-DQEYMECFSA-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-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-({1-[(2S)-1-(tert-butoxycarbonyl)pyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164268320
• PubChem CID: 16404443

CALCULATED PROPERTIES

• Acid pKa: 3.92616
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.128706
• LogD (pH = 7.4): 0.5093175
• Log P: 3.7091975
• Molar Refractivity: 149.5693 cm^3
• Polarizability: 58.305855 Å^3
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds