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

• ChemBase ID: 221546
• Molecular Formular: C25H26N4O6
• Molecular Mass: 478.49714
• Monoisotopic Mass: 478.18523457
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=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)CC[C@@H]1NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H26N4O6/c30-22(27-10-16-8-17(13-27)19-2-1-3-23(31)28(19)12-16)7-5-18-24(32)29(25(33)26-18)11-15-4-6-20-21(9-15)35-14-34-20/h1-4,6,9,16-18H,5,7-8,10-14H2,(H,26,33)/t16?,17?,18-/m0/s1
• InChIKey: IYFLSQKRTNUGJH-ABHNRTSZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277456
• PubChem CID: 29147626

CALCULATED PROPERTIES

• Acid pKa: 11.5011835
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.1097958
• LogD (pH = 7.4): -0.10982398
• Log P: -0.1097899
• Molar Refractivity: 125.4571 cm^3
• Polarizability: 47.47926 Å^3
• Polar Surface Area: 108.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds