tert-butyl N-[(2S)-3-methyl-1-(4-{[(1S)-1-{[(4-methylphenyl)methyl]carbamoyl}ethyl]carbamoyl}piperidin-1-yl)-1-oxobutan-2-yl]carbamate

• ChemBase ID: 203166
• Molecular Formular: C27H42N4O5
• Molecular Mass: 502.64618
• Monoisotopic Mass: 502.31552046
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(cc2)C)C)CC1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NCc1ccc(cc1)C)C)C(C)C
• InChI: InChI=1S/C27H42N4O5/c1-17(2)22(30-26(35)36-27(5,6)7)25(34)31-14-12-21(13-15-31)24(33)29-19(4)23(32)28-16-20-10-8-18(3)9-11-20/h8-11,17,19,21-22H,12-16H2,1-7H3,(H,28,32)(H,29,33)(H,30,35)/t19-,22-/m0/s1
• InChIKey: OWKHNIFTCKBNHP-UGKGYDQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-3-methyl-1-(4-{[(1S)-1-{[(4-methylphenyl)methyl]carbamoyl}ethyl]carbamoyl}piperidin-1-yl)-1-oxobutan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-3-methyl-1-(4-{[(1S)-1-{[(4-methylphenyl)methyl]carbamoyl}ethyl]carbamoyl}piperidin-1-yl)-1-oxobutan-2-yl]carbamate

Database IDs

• PubChem SID: 164259076
• PubChem CID: 16400574

CALCULATED PROPERTIES

• Acid pKa: 12.731633
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6325102
• LogD (pH = 7.4): 2.6325085
• Log P: 2.6325104
• Molar Refractivity: 138.0335 cm^3
• Polarizability: 53.746613 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds