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]-2-methoxy-N-(2-methoxybenzoyl)benzamide

• ChemBase ID: 192114
• Molecular Formular: C32H30N4O6
• Molecular Mass: 566.6038
• Monoisotopic Mass: 566.2165347
• SMILES: N1(N(C(=O)c2c(OC)cccc2)C(=O)c2c(OC)cccc2)C(=O)[C@H]2N(C(c3c(C2)c2c([nH]3)cccc2)(C)C)C(=O)C1
• Canonical SMILES: COc1ccccc1C(=O)N(C(=O)c1ccccc1OC)N1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C32H30N4O6/c1-32(2)28-22(19-11-5-8-14-23(19)33-28)17-24-31(40)34(18-27(37)35(24)32)36(29(38)20-12-6-9-15-25(20)41-3)30(39)21-13-7-10-16-26(21)42-4/h5-16,24,33H,17-18H2,1-4H3/t24-/m0/s1
• InChIKey: RRSPMXGQVLFZHI-DEOSSOPVSA-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]-2-methoxy-N-(2-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]-2-methoxy-N-(2-methoxybenzoyl)benzamide

Database IDs

• PubChem SID: 164248024
• PubChem CID: 1770064

CALCULATED PROPERTIES

• Acid pKa: 15.052381
• 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: 59.97688 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