3-[3-[1-(2-toluoylmethyl)-2-oxo-5-(2-methylpentanoyl)-8-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-3-yl]ureido]benzoic acid
Basic information
- Standard SMILES
CCCC(C)C(=O)N1CC(NC(=O)Nc2cccc(C(=O)O)c2)C(=O)N(CC(=O)c2ccccc2C)c2cc(C)ccc21- InChIKey
OXENKHBTPGSCQC-UHFFFAOYSA-N- Molecular formula
- C33H36N4O6
- Average molar mass
- 584.7 g/mol
- Monoisotopic mass
- 584.26348488
Names & identifiers
- Preferred name
- 3-[3-[1-(2-toluoylmethyl)-2-oxo-5-(2-methylpentanoyl)-8-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-3-yl]ureido]benzoic acid
- IUPAC
- 3-[[7-methyl-1-(2-methylpentanoyl)-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
Names & synonyms
SCHEMBL6177719OXENKHBTPGSCQC-UHFFFAOYSA-N3-[3-[1-(2-toluoylmethyl)-2-oxo-5-(2-methylpentanoyl)-8-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-3-yl]ureido]benzoic acid
Database identifiers
- PubChem CID
- 21202017
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,030
Related reactions
2 records
Compound notes
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