(2S)-N-[(4-fluorophenyl)methyl]-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: 209480
• Molecular Formular: C26H27FN4O3
• Molecular Mass: 462.5159832
• Monoisotopic Mass: 462.20671896
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCc1ccc(F)cc1)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(C)C
• InChI: InChI=1S/C26H27FN4O3/c1-15(2)21(23(32)28-14-16-8-10-17(27)11-9-16)31-24(33)26(3)22-19(12-13-30(26)25(31)34)18-6-4-5-7-20(18)29-22/h4-11,15,21,29H,12-14H2,1-3H3,(H,28,32)/t21-,26-/m0/s1
• InChIKey: ZFAFNVNBKLMKCY-LVXARBLLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(4-fluorophenyl)methyl]-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)methyl]-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: 164265390
• PubChem CID: 16402803

CALCULATED PROPERTIES

• Acid pKa: 14.460682
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6431298
• LogD (pH = 7.4): 3.6431298
• Log P: 3.6431298
• Molar Refractivity: 125.3063 cm^3
• Polarizability: 49.039017 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds