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

• ChemBase ID: 203871
• Molecular Formular: C25H37FN4O5
• Molecular Mass: 492.5834832
• Monoisotopic Mass: 492.27479852
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(F)cc2)C)CC1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)F)C)C(C)C
• InChI: InChI=1S/C25H37FN4O5/c1-15(2)20(29-24(34)35-25(4,5)6)23(33)30-13-11-17(12-14-30)22(32)27-16(3)21(31)28-19-9-7-18(26)8-10-19/h7-10,15-17,20H,11-14H2,1-6H3,(H,27,32)(H,28,31)(H,29,34)/t16-,20-/m0/s1
• InChIKey: DXXQLYMJCMYACN-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259781
• PubChem CID: 16400980

CALCULATED PROPERTIES

• Acid pKa: 11.990189
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5548859
• LogD (pH = 7.4): 2.5548763
• Log P: 2.5548863
• Molar Refractivity: 130.1545 cm^3
• Polarizability: 49.85888 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds