methyl 4-[(8S)-6-(3-methoxypropyl)-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: 197552
• Molecular Formular: C26H27N3O5
• Molecular Mass: 461.50968
• Monoisotopic Mass: 461.19507098
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCOC)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: COCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(=O)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C26H27N3O5/c1-33-13-5-12-28-15-22(30)29-21(25(28)31)14-19-18-6-3-4-7-20(18)27-23(19)24(29)16-8-10-17(11-9-16)26(32)34-2/h3-4,6-11,21,24,27H,5,12-15H2,1-2H3/t21-,24?/m0/s1
• InChIKey: OOSCHDGFKKEWPV-XEGCMXMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-6-(3-methoxypropyl)-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-(3-methoxypropyl)-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: 164253462
• PubChem CID: 16398992

CALCULATED PROPERTIES

• Acid pKa: 15.169946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.032568
• LogD (pH = 7.4): 2.032568
• Log P: 2.032568
• Molar Refractivity: 126.2489 cm^3
• Polarizability: 49.601124 Å^3
• Polar Surface Area: 91.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds