tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(2-methoxy-5-methylphenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate

• ChemBase ID: 203583
• Molecular Formular: C28H44N4O6
• Molecular Mass: 532.67216
• Monoisotopic Mass: 532.32608515
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2c(ccc(c2)C)OC)C)CC1)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)C)C
• InChI: InChI=1S/C28H44N4O6/c1-17(2)15-22(31-27(36)38-28(5,6)7)26(35)32-13-11-20(12-14-32)25(34)29-19(4)24(33)30-21-16-18(3)9-10-23(21)37-8/h9-10,16-17,19-20,22H,11-15H2,1-8H3,(H,29,34)(H,30,33)(H,31,36)/t19-,22-/m0/s1
• InChIKey: WTUNSILPULPANV-UGKGYDQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(2-methoxy-5-methylphenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(2-methoxy-5-methylphenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate

Database IDs

• PubChem SID: 164259493
• PubChem CID: 16400812

CALCULATED PROPERTIES

• Acid pKa: 11.79437
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.134549
• LogD (pH = 7.4): 3.1345332
• Log P: 3.1345494
• Molar Refractivity: 146.1205 cm^3
• Polarizability: 56.274006 Å^3
• Polar Surface Area: 126.07 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds