(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-ethoxyphenyl)acetamide

• ChemBase ID: 204207
• Molecular Formular: C24H23N5O4
• Molecular Mass: 445.47052
• Monoisotopic Mass: 445.17500424
• SMILES: N12[C@H](C(=O)N(CC1=O)/N=C/C(=O)Nc1ccc(cc1)OCC)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)/C=N/N1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C24H23N5O4/c1-2-33-16-9-7-15(8-10-16)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: ZAFOEJXSDPOZHC-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-ethoxyphenyl)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-ethoxyphenyl)acetamide

Database IDs

• PubChem SID: 164260117
• PubChem CID: 16401081

CALCULATED PROPERTIES

• Acid pKa: 13.485579
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9614546
• LogD (pH = 7.4): 1.9614543
• Log P: 1.9614546
• Molar Refractivity: 122.5814 cm^3
• Polarizability: 47.099953 Å^3
• Polar Surface Area: 107.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds