(2E)-3-(2H-1,3-benzodioxol-5-yl)-N-[(2S)-1-oxo-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-phenylpropan-2-yl]prop-2-enamide

• ChemBase ID: 186109
• Molecular Formular: C30H29N3O5
• Molecular Mass: 511.56836
• Monoisotopic Mass: 511.21072104
• SMILES: n12c([C@H]3CN(C(=O)[C@@H](NC(=O)/C=C/c4cc5c(OCO5)cc4)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N[C@H](C(=O)N1C[C@H]2C[C@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H29N3O5/c34-28(12-10-21-9-11-26-27(15-21)38-19-37-26)31-24(14-20-5-2-1-3-6-20)30(36)32-16-22-13-23(18-32)25-7-4-8-29(35)33(25)17-22/h1-12,15,22-24H,13-14,16-19H2,(H,31,34)/b12-10+/t22-,23-,24+/m1/s1
• InChIKey: OFRNWTDWTVXBMH-GJJUBYQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-[(2S)-1-oxo-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-3-phenylpropan-2-yl]prop-2-enamide
• IUPAC Traditional name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-[(2S)-1-oxo-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-3-phenylpropan-2-yl]prop-2-enamide

Database IDs

• PubChem SID: 164242019
• PubChem CID: 5571587

CALCULATED PROPERTIES

• Acid pKa: 12.945101
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4325538
• LogD (pH = 7.4): 2.4325602
• Log P: 2.4325614
• Molar Refractivity: 144.5937 cm^3
• Polarizability: 54.48677 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: 2 Isomers (4:1)
• Classification: Rare Derivatives of Natural Compounds