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

• ChemBase ID: 200693
• Molecular Formular: C30H39FN4O5
• Molecular Mass: 554.6528632
• Monoisotopic Mass: 554.29044859
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(F)cc2)C)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NCc1ccc(cc1)F)C)Cc1ccccc1
• InChI: InChI=1S/C30H39FN4O5/c1-20(26(36)32-19-22-10-12-24(31)13-11-22)33-27(37)23-14-16-35(17-15-23)28(38)25(18-21-8-6-5-7-9-21)34-29(39)40-30(2,3)4/h5-13,20,23,25H,14-19H2,1-4H3,(H,32,36)(H,33,37)(H,34,39)/t20-,25-/m0/s1
• InChIKey: KAVYWJSWKCWBQV-CPJSRVTESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256603
• PubChem CID: 16399693

CALCULATED PROPERTIES

• Acid pKa: 11.96676
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.0306218
• LogD (pH = 7.4): 3.0306118
• Log P: 3.030622
• Molar Refractivity: 148.8321 cm^3
• Polarizability: 57.569527 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds