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

• ChemBase ID: 199065
• 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)NCc3c(OC)cccc3)C(C)C)CC2)CCC1
• Canonical SMILES: COc1ccccc1CNC(=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)30-18-21-10-7-8-12-23(21)38-6)31-25(34)20-13-16-32(17-14-20)27(36)22-11-9-15-33(22)28(37)39-29(3,4)5/h7-8,10,12,19-20,22,24H,9,11,13-18H2,1-6H3,(H,30,35)(H,31,34)/t22-,24-/m0/s1
• InChIKey: TZDNQXHJIUCEPM-UPVQGACJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254975
• PubChem CID: 16399321

CALCULATED PROPERTIES

• Acid pKa: 12.519114
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2340822
• LogD (pH = 7.4): 2.2340803
• Log P: 2.2340834
• Molar Refractivity: 147.1446 cm^3
• Polarizability: 57.472446 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