5-(1,2-dihydroacenaphthylen-5-ylmethyl)-1,3-dimethyl-5-{[(1S,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: 189999
• Molecular Formular: C31H32N4O3S
• Molecular Mass: 540.67578
• Monoisotopic Mass: 540.2195119
• SMILES: C1(C(=O)N(C(=S)N(C1=O)C)C)(Cc1c2c3c(cc1)CCc3ccc2)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: S=C1N(C)C(=O)C(C(=O)N1C)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C31H32N4O3S/c1-32-28(37)31(29(38)33(2)30(32)39,14-22-12-11-21-10-9-20-5-3-6-24(22)27(20)21)18-34-15-19-13-23(17-34)25-7-4-8-26(36)35(25)16-19/h3-8,11-12,19,23H,9-10,13-18H2,1-2H3
• InChIKey: NOCXDRBBNGETSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,2-dihydroacenaphthylen-5-ylmethyl)-1,3-dimethyl-5-{[(1S,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-(1,2-dihydroacenaphthylen-5-ylmethyl)-1,3-dimethyl-5-{[(1S,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: 164245909
• PubChem CID: 16397408

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.2279533
• Log P: 3.6371458
• Molar Refractivity: 157.9974 cm^3
• Polarizability: 60.823032 Å^3
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1940217

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds