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

• ChemBase ID: 203762
• Molecular Formular: C27H42N4O6
• Molecular Mass: 518.64558
• Monoisotopic Mass: 518.31043508
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(cc2)OC)C)CC1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C27H42N4O6/c1-17(2)22(30-26(35)37-27(4,5)6)25(34)31-14-12-20(13-15-31)24(33)29-18(3)23(32)28-16-19-8-10-21(36-7)11-9-19/h8-11,17-18,20,22H,12-16H2,1-7H3,(H,28,32)(H,29,33)(H,30,35)/t18-,22-/m0/s1
• InChIKey: BWMZOQRIRBIAQH-AVRDEDQJSA-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)-3-methyl-1-oxobutan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-(4-{[(1S)-1-{[(4-methoxyphenyl)methyl]carbamoyl}ethyl]carbamoyl}piperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate

Database IDs

• PubChem SID: 164259672
• PubChem CID: 16400916

CALCULATED PROPERTIES

• Acid pKa: 12.476793
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9614174
• LogD (pH = 7.4): 1.9614146
• Log P: 1.9614178
• Molar Refractivity: 139.4555 cm^3
• Polarizability: 54.52156 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