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

• ChemBase ID: 203899
• Molecular Formular: C27H42N4O5
• Molecular Mass: 502.64618
• Monoisotopic Mass: 502.31552046
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)CC)C)CC1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: CCc1ccc(cc1)NC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C27H42N4O5/c1-8-19-9-11-21(12-10-19)29-23(32)18(4)28-24(33)20-13-15-31(16-14-20)25(34)22(17(2)3)30-26(35)36-27(5,6)7/h9-12,17-18,20,22H,8,13-16H2,1-7H3,(H,28,33)(H,29,32)(H,30,35)/t18-,22-/m0/s1
• InChIKey: UTEQQEITINVAPB-AVRDEDQJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259809
• PubChem CID: 16400994

CALCULATED PROPERTIES

• Acid pKa: 12.630737
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.3701742
• LogD (pH = 7.4): 3.370172
• Log P: 3.3701744
• Molar Refractivity: 139.5803 cm^3
• Polarizability: 53.73683 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