Basic information
- CAS
1439897-82-1- Standard SMILES
CN1CCN(c2ccc3c(c2)CN(C(=O)O[C@@H]2C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C2)C3)CC1- InChIKey
BWTUKNYCHPQZHQ-NHHJTYAMSA-N- Molecular formula
- C40H57N7O9S
- Average molar mass
- 812 g/mol
- Monoisotopic mass
- 811.39384759
Names & identifiers
- Preferred name
- [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole-2-carboxylate
- IUPAC
- [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole-2-carboxylate
Names & synonyms
SCHEMBL8280134CHEMBL3121050
Database identifiers
- CAS
1439897-82-1- PubChem CID
- 11629245
- ChEMBL
CHEMBL3121050
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 195 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 9
- Heavy atoms
- 57
- Formal charge
- 0
- Complexity
- 1,690
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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