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

• ChemBase ID: 202510
• Molecular Formular: C26H40N4O5
• Molecular Mass: 488.6196
• Monoisotopic Mass: 488.2998704
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(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)Nc1ccc(cc1)C)C)C(C)C
• InChI: InChI=1S/C26H40N4O5/c1-16(2)21(29-25(34)35-26(5,6)7)24(33)30-14-12-19(13-15-30)23(32)27-18(4)22(31)28-20-10-8-17(3)9-11-20/h8-11,16,18-19,21H,12-15H2,1-7H3,(H,27,32)(H,28,31)(H,29,34)/t18-,21-/m0/s1
• InChIKey: QCOQATMWAXALFQ-RXVVDRJESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258420
• PubChem CID: 16400197

CALCULATED PROPERTIES

• Acid pKa: 12.6079645
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.9256055
• LogD (pH = 7.4): 2.9256034
• Log P: 2.9256058
• Molar Refractivity: 134.9793 cm^3
• Polarizability: 51.901287 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds