N-[4-[2-Cyano-3-[4-[(methylsulfonyl)amino]phenyl]-3-oxo-1-propen-1-yl]-3-methylphenyl]-N-[2-(1-methylethoxy)-2-oxoethyl]glycine 1-methylethyl ester

HCID 54279727

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Basic information

CAS: 66172-63-2
Standard SMILES: Cc1cc(N(CC(=O)OC(C)C)CC(=O)OC(C)C)ccc1C=C(C#N)C(=O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: RPYPDSDGLZSREJ-UHFFFAOYSA-N
Molecular formula: C28H33N3O7S
Average molar mass: 555.6 g/mol
Monoisotopic mass: 555.20392157

Names & identifiers

Preferred name: N-[4-[2-Cyano-3-[4-[(methylsulfonyl)amino]phenyl]-3-oxo-1-propen-1-yl]-3-methylphenyl]-N-[2-(1-methylethoxy)-2-oxoethyl]glycine 1-methylethyl ester
IUPAC: propan-2-yl 2-[4-[2-cyano-3-[4-(methanesulfonamido)phenyl]-3-oxoprop-1-enyl]-3-methyl-N-(2-oxo-2-propan-2-yloxyethyl)anilino]acetate

Names & synonyms

SCHEMBL9807122DTXSID701100521NS00055106N-[4-[2-Cyano-3-[4-[(methylsulfonyl)amino]phenyl]-3-oxo-1-propen-1-yl]-3-methylphenyl]-N-[2-(1-methylethoxy)-2-oxoethyl]glycine 1-methylethyl ester

Database identifiers

CAS: 66172-63-2
PubChem CID: 54279727
DTXSID: DTXSID701100521

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 151 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 10
Rotatable bonds: 14
Heavy atoms: 39
Formal charge: 0
Complexity: 1,020

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