(phenylmethyl) 4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-isoquinolin-5-ylsulfonyloxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate

Systemtic Name: (phenylmethyl) 4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-isoquinolin-5-ylsulfonyloxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate Openeye Name: benzyl 4-[2-(5-isoquinolylsulfonylamino)-3-[4-(5-isoquinolylsulfonyloxy)phenyl]propanoyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[2-(5-isoquinolinylsulfonylamino)-3-[4-(5-isoquinolinylsulfonyloxy)phenyl]-1-oxopropyl]-1,4-diazepane-1-carboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-isoquinolin-5-ylsulfonyloxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[2-(5-isoquinolylsulfonylamino)-3-[4-(5-isoquinolylsulfonyloxy)phenyl]propanoyl]-1,4-diazepane-1-carboxylic acid benzyl ester Formula: C40H37N5O8S2 MolecularWeight: 779.88048

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)OCC2=CC=CC=C2)C(=O)C(CC3=CC=C(C=C3)OS(=O)(=O)C4=CC=CC5=C4C=CN=C5)NS(=O)(=O)C6=CC=CC7=C6C=CN=C7

Isomeric SMILES

C1CN(CCN(C1)C(=O)OCC2=CC=CC=C2)C(=O)C(CC3=CC=C(C=C3)OS(=O)(=O)C4=CC=CC5=C4C=CN=C5)NS(=O)(=O)C6=CC=CC7=C6C=CN=C7

InChI

InChI=1S/C40H37N5O8S2/c46-39(44-21-6-22-45(24-23-44)40(47)52-28-30-7-2-1-3-8-30)36(43-54(48,49)37-11-4-9-31-26-41-19-17-34(31)37)25-29-13-15-33(16-14-29)53-55(50,51)38-12-5-10-32-27-42-20-18-35(32)38/h1-5,7-20,26-27,36,43H,6,21-25,28H2