(1S,2S)-2-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-1-phenylcyclopropanecarbonyl (1R,2S)-2-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-1-phenylcyclopropane-1-carboxylate

• ChemBase ID: 176622
• Molecular Formular: C38H28N2O7
• Molecular Mass: 624.63812
• Monoisotopic Mass: 624.18965125
• SMILES: C(=O)(OC(=O)[C@@]1([C@H](C1)CN1C(=O)c2c(C1=O)cccc2)c1ccccc1)[C@@]1(C[C@@H]1CN1C(=O)c2c(C1=O)cccc2)c1ccccc1
• Canonical SMILES: O=C([C@@]1(C[C@@H]1CN1C(=O)c2c(C1=O)cccc2)c1ccccc1)OC(=O)[C@]1(C[C@@H]1CN1C(=O)c2c(C1=O)cccc2)c1ccccc1
• InChI: InChI=1S/C38H28N2O7/c41-31-27-15-7-8-16-28(27)32(42)39(31)21-25-19-37(25,23-11-3-1-4-12-23)35(45)47-36(46)38(24-13-5-2-6-14-24)20-26(38)22-40-33(43)29-17-9-10-18-30(29)34(40)44/h1-18,25-26H,19-22H2/t25-,26-,37-,38+/m1/s1
• InChIKey: JAJKVNKMYPCLCX-IXRBHGNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-1-phenylcyclopropanecarbonyl (1R,2S)-2-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-1-phenylcyclopropane-1-carboxylate
• IUPAC Traditional name: (1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-1-phenylcyclopropanecarbonyl (1R,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-1-phenylcyclopropane-1-carboxylate
• Synonyms: cis-2-[(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]-1-phenyl-cyclopropanecarboxylic Anhydride; cis-1-Phenyl-2-(phthalimidomethyl)cyclopropanecarboxylic Anhydride

Database IDs

• PubChem SID: 164232532
• PubChem CID: 71751633

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.3546505
• LogD (pH = 7.4): 5.3546505
• Log P: 5.3546505
• Molar Refractivity: 170.7734 cm^3
• Polarizability: 64.52918 Å^3
• Polar Surface Area: 118.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichlormethane; Ethyl Acetate