(2E)-2-{[(8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]imino}-N-(4-ethylphenyl)acetamide

• ChemBase ID: 206229
• Molecular Formular: C24H23N5O3
• Molecular Mass: 429.47112
• Monoisotopic Mass: 429.18008962
• SMILES: N12[C@H](C(=O)N(CC1=O)/N=C/C(=O)Nc1ccc(cc1)CC)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: CCc1ccc(cc1)NC(=O)/C=N/N1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C24H23N5O3/c1-2-15-7-9-16(10-8-15)26-22(30)12-25-29-14-23(31)28-13-20-18(11-21(28)24(29)32)17-5-3-4-6-19(17)27-20/h3-10,12,21,27H,2,11,13-14H2,1H3,(H,26,30)/b25-12+/t21-/m0/s1
• InChIKey: IBVGUCIKJBSDBA-PXYXSCDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-{[(8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-6-yl]imino}-N-(4-ethylphenyl)acetamide
• IUPAC Traditional name: (2E)-2-{[(8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-6-yl]imino}-N-(4-ethylphenyl)acetamide

Database IDs

• PubChem SID: 164262139
• PubChem CID: 16401559

CALCULATED PROPERTIES

• Acid pKa: 13.251083
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.720308
• LogD (pH = 7.4): 2.7203074
• Log P: 2.720308
• Molar Refractivity: 121.0118 cm^3
• Polarizability: 46.339024 Å^3
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds