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

• ChemBase ID: 198717
• Molecular Formular: C30H48N4O6
• Molecular Mass: 560.72532
• Monoisotopic Mass: 560.35738528
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(cc2)OC)C(C)C)CC1)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@H](C(C)C)NC(=O)C1CCN(CC1)C(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C30H48N4O6/c1-19(2)17-24(32-29(38)40-30(5,6)7)28(37)34-15-13-22(14-16-34)26(35)33-25(20(3)4)27(36)31-18-21-9-11-23(39-8)12-10-21/h9-12,19-20,22,24-25H,13-18H2,1-8H3,(H,31,36)(H,32,38)(H,33,35)/t24-,25-/m0/s1
• InChIKey: MFFWVKSFQVTJRR-DQEYMECFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254627
• PubChem CID: 16399237

CALCULATED PROPERTIES

• Acid pKa: 12.312355
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.2155268
• LogD (pH = 7.4): 3.2155232
• Log P: 3.215528
• Molar Refractivity: 153.1291 cm^3
• Polarizability: 60.028667 Å^3
• Polar Surface Area: 126.07 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds