(5S)-3-(2H-1,3-benzodioxol-5-ylmethyl)-5-{2-oxo-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl}imidazolidine-2,4-dione

• ChemBase ID: 222000
• Molecular Formular: C24H24N4O6
• Molecular Mass: 464.47056
• Monoisotopic Mass: 464.16958451
• SMILES: N1(C(=O)N[C@H](C1=O)CC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C[C@@H]1NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H24N4O6/c29-21-3-1-2-18-16-6-15(11-27(18)21)9-26(12-16)22(30)8-17-23(31)28(24(32)25-17)10-14-4-5-19-20(7-14)34-13-33-19/h1-5,7,15-17H,6,8-13H2,(H,25,32)/t15?,16?,17-/m0/s1
• InChIKey: UTIXKEOYJWEMTM-JCYILVPMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-3-(2H-1,3-benzodioxol-5-ylmethyl)-5-{2-oxo-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: (5S)-3-(2H-1,3-benzodioxol-5-ylmethyl)-5-{2-oxo-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}imidazolidine-2,4-dione

Database IDs

• PubChem SID: 164277910
• PubChem CID: 39377524

CALCULATED PROPERTIES

• Acid pKa: 11.211967
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.39845222
• LogD (pH = 7.4): -0.3985173
• Log P: -0.3984511
• Molar Refractivity: 120.7021 cm^3
• Polarizability: 45.650036 Å^3
• Polar Surface Area: 108.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds