methyl 4-[(8S)-6-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate

• ChemBase ID: 195923
• Molecular Formular: C26H27N3O4
• Molecular Mass: 445.51028
• Monoisotopic Mass: 445.20015636
• SMILES: N12[C@H](C(=O)N(CC2=O)CC(C)C)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CC(C)C
• InChI: InChI=1S/C26H27N3O4/c1-15(2)13-28-14-22(30)29-21(25(28)31)12-19-18-6-4-5-7-20(18)27-23(19)24(29)16-8-10-17(11-9-16)26(32)33-3/h4-11,15,21,24,27H,12-14H2,1-3H3/t21-,24?/m0/s1
• InChIKey: OTFJMEARBNXNJZ-XEGCMXMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-6-(2-methylpropyl)-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-2-yl]benzoate
• IUPAC Traditional name: methyl 4-[(8S)-6-(2-methylpropyl)-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-2-yl]benzoate

Database IDs

• PubChem SID: 164251833
• PubChem CID: 16398682

CALCULATED PROPERTIES

• Acid pKa: 15.169945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.263887
• LogD (pH = 7.4): 3.263887
• Log P: 3.263887
• Molar Refractivity: 124.0842 cm^3
• Polarizability: 48.905373 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds