Basic information
- CAS
171049-46-0- Standard SMILES
CN(C(=O)c1ccc2c(c1)CC(CC(=O)O)C(=O)N(CCc1ccccc1)C2)c1ccc(C(=N)N)cc1- InChIKey
RIDAEANAMCADNQ-UHFFFAOYSA-N- Molecular formula
- C29H30N4O4
- Average molar mass
- 498.6 g/mol
- Monoisotopic mass
- 498.22670545
Names & identifiers
- Preferred name
- {7-[(4-Carbamimidoyl-phenyl)-methyl-carbamoyl]-3-oxo-2-phenethyl-2,3,4,5-tetrahydro-1H-benzo[c]azepin-4-yl}-acetic acid
- IUPAC
- 2-[7-[(4-carbamimidoylphenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
Names & synonyms
CHEMBL82980DTXSID301103311BDBM50074035{7-[(4-Carbamimidoyl-phenyl)-methyl-carbamoyl]-3-oxo-2-phenethyl-2,3,4,5-tetrahydro-1H-benzo[c]azepin-4-yl}-acetic acid171049-46-07-[[[4-(Aminoiminomethyl)phenyl]methylamino]carbonyl]-2,3,4,5-tetrahydro-3-oxo-2-(2-phenylethyl)-1H-2-benzazepine-4-acetic acid
Database identifiers
- CAS
171049-46-0- PubChem CID
- 10074635
- DTXSID
DTXSID301103311- ChEMBL
CHEMBL82980
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 128 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 834
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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