N-(2-azanyl-3,4-dimethyl-5-pyrrolidin-2-yl-5-sulfanyl-pentanoyl)isoquinoline-3-carboxamide

Systemtic Name: N-(2-azanyl-3,4-dimethyl-5-pyrrolidin-2-yl-5-sulfanyl-pentanoyl)isoquinoline-3-carboxamide Openeye Name: N-(2-amino-3,4-dimethyl-5-pyrrolidin-2-yl-5-sulfanyl-pentanoyl)isoquinoline-3-carboxamide CAS Name: N-[2-amino-5-mercapto-3,4-dimethyl-1-oxo-5-(2-pyrrolidinyl)pentyl]-3-isoquinolinecarboxamide IUPAC Name: N-(2-amino-3,4-dimethyl-5-pyrrolidin-2-yl-5-sulfanylpentanoyl)isoquinoline-3-carboxamide Traditional Name: N-(2-amino-5-mercapto-3,4-dimethyl-5-pyrrolidin-2-yl-pentanoyl)isoquinoline-3-carboxamide Formula: C21H28N4O2S MolecularWeight: 400.53762

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C)C(C(=O)NC(=O)C1=CC2=CC=CC=C2C=N1)N)C(C3CCCN3)S

Isomeric SMILES

CC(C(C)C(C(=O)NC(=O)C1=CC2=CC=CC=C2C=N1)N)C(C3CCCN3)S

InChI

InChI=1S/C21H28N4O2S/c1-12(13(2)19(28)16-8-5-9-23-16)18(22)21(27)25-20(26)17-10-14-6-3-4-7-15(14)11-24-17/h3-4,6-7,10-13,16,18-19,23,28H,5,8-9,22H2,1-2H3,(H,25,26,27)