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

• ChemBase ID: 198766
• Molecular Formular: C28H44N4O6
• Molecular Mass: 532.67216
• Monoisotopic Mass: 532.32608515
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(cc2)OC)C)CC1)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)C
• InChI: InChI=1S/C28H44N4O6/c1-18(2)16-23(31-27(36)38-28(4,5)6)26(35)32-14-12-21(13-15-32)25(34)30-19(3)24(33)29-17-20-8-10-22(37-7)11-9-20/h8-11,18-19,21,23H,12-17H2,1-7H3,(H,29,33)(H,30,34)(H,31,36)/t19-,23-/m0/s1
• InChIKey: AGKGRVIXYKDUJW-CVDCTZTESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254676
• PubChem CID: 16399245

CALCULATED PROPERTIES

• Acid pKa: 12.3324585
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.3280323
• LogD (pH = 7.4): 2.3280282
• Log P: 2.3280327
• Molar Refractivity: 144.1335 cm^3
• Polarizability: 56.356632 Å^3
• Polar Surface Area: 126.07 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds