(2S)-N-(4-fluorophenyl)-3-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]butanamide

• ChemBase ID: 208324
• Molecular Formular: C25H25FN4O3
• Molecular Mass: 448.4894032
• Monoisotopic Mass: 448.1910689
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)Nc1ccc(F)cc1)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(C)C
• InChI: InChI=1S/C25H25FN4O3/c1-14(2)20(22(31)27-16-10-8-15(26)9-11-16)30-23(32)25(3)21-18(12-13-29(25)24(30)33)17-6-4-5-7-19(17)28-21/h4-11,14,20,28H,12-13H2,1-3H3,(H,27,31)/t20-,25-/m0/s1
• InChIKey: SAPKTWDTUGCFBN-CPJSRVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(4-fluorophenyl)-3-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]butanamide
• IUPAC Traditional name: (2S)-N-(4-fluorophenyl)-3-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]butanamide

Database IDs

• PubChem SID: 164264234
• PubChem CID: 16402194

CALCULATED PROPERTIES

• Acid pKa: 12.343072
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9362252
• LogD (pH = 7.4): 3.9362202
• Log P: 3.9362252
• Molar Refractivity: 122.2521 cm^3
• Polarizability: 47.191673 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds