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

• ChemBase ID: 203522
• Molecular Formular: C27H40N4O5
• Molecular Mass: 500.6303
• Monoisotopic Mass: 500.2998704
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)NCc3ccc(cc3)C)C)CC2)CCC1
• Canonical SMILES: O=C([C@@H](NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C)NCc1ccc(cc1)C
• InChI: InChI=1S/C27H40N4O5/c1-18-8-10-20(11-9-18)17-28-23(32)19(2)29-24(33)21-12-15-30(16-13-21)25(34)22-7-6-14-31(22)26(35)36-27(3,4)5/h8-11,19,21-22H,6-7,12-17H2,1-5H3,(H,28,32)(H,29,33)/t19-,22-/m0/s1
• InChIKey: MYHSTFYQUQCVIJ-UGKGYDQZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259432
• PubChem CID: 16400778

CALCULATED PROPERTIES

• Acid pKa: 12.728275
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0176804
• LogD (pH = 7.4): 2.017679
• Log P: 2.017681
• Molar Refractivity: 136.727 cm^3
• Polarizability: 53.025673 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds