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

• ChemBase ID: 199672
• Molecular Formular: C29H44N4O5
• Molecular Mass: 528.68346
• Monoisotopic Mass: 528.33117053
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)NCc3ccc(cc3)C)C(C)C)CC2)CCC1
• Canonical SMILES: CC([C@@H](C(=O)NCc1ccc(cc1)C)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C29H44N4O5/c1-19(2)24(26(35)30-18-21-11-9-20(3)10-12-21)31-25(34)22-13-16-32(17-14-22)27(36)23-8-7-15-33(23)28(37)38-29(4,5)6/h9-12,19,22-24H,7-8,13-18H2,1-6H3,(H,30,35)(H,31,34)/t23-,24-/m0/s1
• InChIKey: QGBIKFGUVOZZIK-ZEQRLZLVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255582
• PubChem CID: 16399449

CALCULATED PROPERTIES

• Acid pKa: 12.691249
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.905175
• LogD (pH = 7.4): 2.905174
• Log P: 2.905176
• Molar Refractivity: 145.7226 cm^3
• Polarizability: 56.698696 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds