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

• ChemBase ID: 208207
• 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)Nc3ccc(cc3)OCC)C(C)C)CC2)CCC1
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)[C@H](C(C)C)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H44N4O6/c1-7-38-22-12-10-21(11-13-22)30-26(35)24(19(2)3)31-25(34)20-14-17-32(18-15-20)27(36)23-9-8-16-33(23)28(37)39-29(4,5)6/h10-13,19-20,23-24H,7-9,14-18H2,1-6H3,(H,30,35)(H,31,34)/t23-,24-/m0/s1
• InChIKey: KHURXKJWRKALMG-ZEQRLZLVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264117
• PubChem CID: 16402134

CALCULATED PROPERTIES

• Acid pKa: 12.351396
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8839855
• LogD (pH = 7.4): 2.8839822
• Log P: 2.8839867
• Molar Refractivity: 148.839 cm^3
• Polarizability: 57.463017 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