Basic information
- CAS
1174229-78-7- Standard SMILES
O=C1CC[C@H](C[C@@H](C(=O)Nc2cnc(C(=O)O)cn2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)C1- InChIKey
RRENXPNHADZLCX-VBKZILBWSA-N- Molecular formula
- C25H27N3O6S
- Average molar mass
- 497.6 g/mol
- Monoisotopic mass
- 497.16205676
Names & identifiers
- Preferred name
- 5-({(2r)-2-[3-Cyclopropyl-4-(cyclopropylsulfonyl)phenyl]-3-[(1r)-3-oxocyclopentyl]propanoyl}amino)pyrazine-2-carboxylic acid
- IUPAC
- 5-[[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoyl]amino]pyrazine-2-carboxylic acid
Names & synonyms
SCHEMBL3508913RRENXPNHADZLCX-VBKZILBWSA-NDTXSID4011031881174229-78-75-({(2r)-2-[3-cyclopropyl-4-(cyclopropylsulfonyl)phenyl]-3-[(1r)-3-oxocyclopentyl]propanoyl}amino)pyrazine-2-carboxylic acid5-[[(2R)-2-[3-Cyclopropyl-4-(cyclopropylsulfonyl)phenyl]-1-oxo-3-[(1R)-3-oxocyclopentyl]propyl]amino]-2-pyrazinecarboxylic acid
Database identifiers
- CAS
1174229-78-7- PubChem CID
- 59570880
- DTXSID
DTXSID401103188
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 152 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 941
Related reactions
1 records
Compound notes
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