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

• ChemBase ID: 205433
• Molecular Formular: C27H23N3O4S
• Molecular Mass: 485.55422
• Monoisotopic Mass: 485.14092723
• SMILES: N12[C@H](C(=O)N(CC2=O)Cc2sccc2)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1cccs1
• InChI: InChI=1S/C27H23N3O4S/c1-34-27(33)17-10-8-16(9-11-17)25-24-20(19-6-2-3-7-21(19)28-24)13-22-26(32)29(15-23(31)30(22)25)14-18-5-4-12-35-18/h2-12,22,25,28H,13-15H2,1H3/t22-,25?/m0/s1
• InChIKey: GVJKUJMCXPILAZ-XADRRFQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-4,7-dioxo-6-(thiophen-2-ylmethyl)-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)-4,7-dioxo-6-(thiophen-2-ylmethyl)-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: 164261343
• PubChem CID: 16401373

CALCULATED PROPERTIES

• Acid pKa: 15.1699295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6569383
• LogD (pH = 7.4): 3.6569383
• Log P: 3.6569383
• Molar Refractivity: 131.8425 cm^3
• Polarizability: 51.62754 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