(2S)-N-[2-(4-fluorophenyl)ethyl]-4-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]pentanamide

• ChemBase ID: 208520
• Molecular Formular: C28H31FN4O3
• Molecular Mass: 490.5691432
• Monoisotopic Mass: 490.23801909
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)NCCc1ccc(F)cc1)CC(C)C
• Canonical SMILES: Fc1ccc(cc1)CCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)CC(C)C
• InChI: InChI=1S/C28H31FN4O3/c1-17(2)16-23(25(34)30-14-12-18-8-10-19(29)11-9-18)33-26(35)28(3)24-21(13-15-32(28)27(33)36)20-6-4-5-7-22(20)31-24/h4-11,17,23,31H,12-16H2,1-3H3,(H,30,34)/t23-,28-/m0/s1
• InChIKey: PZNDZYGWGFCSEA-FIPFOOKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(4-fluorophenyl)ethyl]-4-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]pentanamide
• IUPAC Traditional name: (2S)-N-[2-(4-fluorophenyl)ethyl]-4-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]pentanamide

Database IDs

• PubChem SID: 164264430
• PubChem CID: 16402292

CALCULATED PROPERTIES

• Acid pKa: 14.626275
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.298406
• LogD (pH = 7.4): 4.298406
• Log P: 4.298406
• Molar Refractivity: 134.7393 cm^3
• Polarizability: 52.71955 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds