tert-butyl N-[(2S)-1-(4-{[(1S)-1-{[(4-fluorophenyl)methyl]carbamoyl}-2-methylpropyl]carbamoyl}piperidin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate

• ChemBase ID: 198953
• Molecular Formular: C29H45FN4O5
• Molecular Mass: 548.6898032
• Monoisotopic Mass: 548.33739878
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(F)cc2)C(C)C)CC1)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CC([C@@H](C(=O)NCc1ccc(cc1)F)NC(=O)C1CCN(CC1)C(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)C
• InChI: InChI=1S/C29H45FN4O5/c1-18(2)16-23(32-28(38)39-29(5,6)7)27(37)34-14-12-21(13-15-34)25(35)33-24(19(3)4)26(36)31-17-20-8-10-22(30)11-9-20/h8-11,18-19,21,23-24H,12-17H2,1-7H3,(H,31,36)(H,32,38)(H,33,35)/t23-,24-/m0/s1
• InChIKey: NSWSGNITGCFGPU-ZEQRLZLVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254863
• PubChem CID: 16399299

CALCULATED PROPERTIES

• Acid pKa: 11.940392
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.5159
• LogD (pH = 7.4): 3.5158901
• Log P: 3.515901
• Molar Refractivity: 146.8823 cm^3
• Polarizability: 57.195576 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds