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

• ChemBase ID: 200491
• Molecular Formular: C26H39FN4O5
• Molecular Mass: 506.6100632
• Monoisotopic Mass: 506.29044859
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(F)cc2)C)CC1)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)F)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C26H39FN4O5/c1-16(2)15-21(30-25(35)36-26(4,5)6)24(34)31-13-11-18(12-14-31)23(33)28-17(3)22(32)29-20-9-7-19(27)8-10-20/h7-10,16-18,21H,11-15H2,1-6H3,(H,28,33)(H,29,32)(H,30,35)/t17-,21-/m0/s1
• InChIKey: MDTPKYKICLONLN-UWJYYQICSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256401
• PubChem CID: 16399649

CALCULATED PROPERTIES

• Acid pKa: 11.8394165
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.9215007
• LogD (pH = 7.4): 2.9214873
• Log P: 2.9215012
• Molar Refractivity: 134.8325 cm^3
• Polarizability: 51.689545 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