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Basic information
- Standard SMILES
COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(NC(=O)NCCN(C)C(=O)OC(C)(C)C)c(C(=O)N(C)C)c3)cc12- InChIKey
HMLCWCGROLKHMV-UHFFFAOYSA-N- Molecular formula
- C39H44N6O7S
- Average molar mass
- 740.9 g/mol
- Monoisotopic mass
- 740.29921894
Names & identifiers
- Preferred name
- [2-(3-{2-dimethylcarbamoyl-4-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-phenyl}-ureido)-ethyl]-methyl-carbamic acid tert-butyl ester
- IUPAC
- tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate
Names & synonyms
SCHEMBL3561535HMLCWCGROLKHMV-UHFFFAOYSA-N[2-(3-{2-dimethylcarbamoyl-4-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-phenyl}-ureido)-ethyl]-methyl-carbamic acid tert-butyl ester
Database identifiers
- PubChem CID
- 57731465
Properties
Computed structural propertiesFilling in
- XLogP
- 6
- Topological polar surface area
- 161 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 12
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 1,360
Related reactions
4 records
Compound notes
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