N-[(8S)-2,2-dimethyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide

• ChemBase ID: 191729
• Molecular Formular: C32H30N4O6
• Molecular Mass: 566.6038
• Monoisotopic Mass: 566.2165347
• SMILES: N1(N(C(=O)c2ccc(cc2)OC)C(=O)c2ccc(cc2)OC)C(=O)[C@H]2N(C(c3c(C2)c2c([nH]3)cccc2)(C)C)C(=O)C1
• Canonical SMILES: COc1ccc(cc1)C(=O)N(C(=O)c1ccc(cc1)OC)N1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C32H30N4O6/c1-32(2)28-24(23-7-5-6-8-25(23)33-28)17-26-31(40)34(18-27(37)35(26)32)36(29(38)19-9-13-21(41-3)14-10-19)30(39)20-11-15-22(42-4)16-12-20/h5-16,26,33H,17-18H2,1-4H3/t26-/m0/s1
• InChIKey: VFAMXXXCIPXUHZ-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8S)-2,2-dimethyl-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]-4-methoxy-N-(4-methoxybenzoyl)benzamide
• IUPAC Traditional name: N-[(8S)-2,2-dimethyl-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]-4-methoxy-N-(4-methoxybenzoyl)benzamide

Database IDs

• PubChem SID: 164247639
• PubChem CID: 16397719

CALCULATED PROPERTIES

• Acid pKa: 15.052422
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4975076
• LogD (pH = 7.4): 3.4975076
• Log P: 3.4975076
• Molar Refractivity: 154.8914 cm^3
• Polarizability: 59.971527 Å^3
• Polar Surface Area: 112.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds