[2-[[5-cyano-2-(1H-imidazol-5-ylmethylamino)phenyl]methyl-thiophen-2-ylsulfonyl-amino]-3-phenyl-propyl] methanesulfonate

Systemtic Name: [2-[[5-cyano-2-(1H-imidazol-5-ylmethylamino)phenyl]methyl-thiophen-2-ylsulfonyl-amino]-3-phenyl-propyl] methanesulfonate Openeye Name: [2-[[5-cyano-2-(1H-imidazol-5-ylmethylamino)phenyl]methyl-(2-thienylsulfonyl)amino]-3-phenyl-propyl] methanesulfonate CAS Name: methanesulfonic acid [2-[[5-cyano-2-(1H-imidazol-5-ylmethylamino)phenyl]methyl-thiophen-2-ylsulfonylamino]-3-phenylpropyl] ester IUPAC Name: [2-[[5-cyano-2-(1H-imidazol-5-ylmethylamino)phenyl]methyl-thiophen-2-ylsulfonylamino]-3-phenylpropyl] methanesulfonate Traditional Name: methanesulfonic acid [2-[[5-cyano-2-(1H-imidazol-5-ylmethylamino)benzyl]-(2-thienylsulfonyl)amino]-3-phenyl-propyl] ester Formula: C26H27N5O5S3 MolecularWeight: 585.71808

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)OCC(CC1=CC=CC=C1)N(CC2=C(C=CC(=C2)C#N)NCC3=CN=CN3)S(=O)(=O)C4=CC=CS4

Isomeric SMILES

CS(=O)(=O)OCC(CC1=CC=CC=C1)N(CC2=C(C=CC(=C2)C#N)NCC3=CN=CN3)S(=O)(=O)C4=CC=CS4

InChI

InChI=1S/C26H27N5O5S3/c1-38(32,33)36-18-24(13-20-6-3-2-4-7-20)31(39(34,35)26-8-5-11-37-26)17-22-12-21(14-27)9-10-25(22)29-16-23-15-28-19-30-23/h2-12,15,19,24,29H,13,16-18H2,1H3,(H,28,30)