5-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-1,3-dimethyl-5-{[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-2-sulfanylidene-1,3-diazinane-4,6-dione

• ChemBase ID: 187843
• Molecular Formular: C33H36N4O5S
• Molecular Mass: 600.72774
• Monoisotopic Mass: 600.24064127
• SMILES: C1(C(=O)N(C(=S)N(C1=O)C)C)(CN1CC2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1cc(c(OCc2ccccc2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)CC1(CN2C[C@H]3CC(C2)c2n(C3)c(=O)ccc2)C(=O)N(C)C(=S)N(C1=O)C
• InChI: InChI=1S/C33H36N4O5S/c1-34-30(39)33(31(40)35(2)32(34)43,21-36-17-24-14-25(19-36)26-10-7-11-29(38)37(26)18-24)16-23-12-13-27(28(15-23)41-3)42-20-22-8-5-4-6-9-22/h4-13,15,24-25H,14,16-21H2,1-3H3/t24-,25?/m1/s1
• InChIKey: KDTILOWFPYQUCP-IKOFQBKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-1,3-dimethyl-5-{[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC Traditional name: 5-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-1,3-dimethyl-5-{[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-2-sulfanylidene-1,3-diazinane-4,6-dione

Database IDs

• PubChem SID: 164243753
• PubChem CID: 16396905

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.10050778
• LogD (pH = 7.4): 1.3600433
• Log P: 3.4936826
• Molar Refractivity: 170.806 cm^3
• Polarizability: 65.14287 Å^3
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds