tert-butyl (2S)-2-(4-{[(1S)-1-{[(4-methoxyphenyl)methyl]carbamoyl}-2-phenylethyl]carbamoyl}piperidine-1-carbonyl)pyrrolidine-1-carboxylate

• ChemBase ID: 201001
• Molecular Formular: C33H44N4O6
• Molecular Mass: 592.72566
• Monoisotopic Mass: 592.32608515
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)NCc3ccc(cc3)OC)Cc3ccccc3)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H44N4O6/c1-33(2,3)43-32(41)37-18-8-11-28(37)31(40)36-19-16-25(17-20-36)29(38)35-27(21-23-9-6-5-7-10-23)30(39)34-22-24-12-14-26(42-4)15-13-24/h5-7,9-10,12-15,25,27-28H,8,11,16-22H2,1-4H3,(H,34,39)(H,35,38)/t27-,28-/m0/s1
• InChIKey: UMCLUZSHVHVGKF-NSOVKSMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-(4-{[(1S)-1-{[(4-methoxyphenyl)methyl]carbamoyl}-2-phenylethyl]carbamoyl}piperidine-1-carbonyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-(4-{[(1S)-1-{[(4-methoxyphenyl)methyl]carbamoyl}-2-phenylethyl]carbamoyl}piperidine-1-carbonyl)pyrrolidine-1-carboxylate

Database IDs

• PubChem SID: 164256911
• PubChem CID: 16399763

CALCULATED PROPERTIES

• Acid pKa: 12.396166
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0029142
• LogD (pH = 7.4): 3.0029106
• Log P: 3.0029144
• Molar Refractivity: 162.768 cm^3
• Polarizability: 63.359215 Å^3
• Polar Surface Area: 117.28 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds