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

• ChemBase ID: 201525
• Molecular Formular: C29H44N4O6
• Molecular Mass: 544.68286
• Monoisotopic Mass: 544.32608515
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)NCc3ccc(cc3)OC)C(C)C)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@H](C(C)C)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H44N4O6/c1-19(2)24(26(35)30-18-20-9-11-22(38-6)12-10-20)31-25(34)21-13-16-32(17-14-21)27(36)23-8-7-15-33(23)28(37)39-29(3,4)5/h9-12,19,21,23-24H,7-8,13-18H2,1-6H3,(H,30,35)(H,31,34)/t23-,24-/m0/s1
• InChIKey: ZXGIPJMCWZTGFW-ZEQRLZLVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257435
• PubChem CID: 16399869

CALCULATED PROPERTIES

• Acid pKa: 12.421385
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2340822
• LogD (pH = 7.4): 2.2340796
• Log P: 2.2340834
• Molar Refractivity: 147.1446 cm^3
• Polarizability: 57.47221 Å^3
• Polar Surface Area: 117.28 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds