3-azanyl-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]-2-methyl-benzamide

Systemtic Name: 3-azanyl-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]-2-methyl-benzamide Openeye Name: 3-amino-N-[(1S,2R)-3-[1,3-benzothiazol-6-ylsulfonyl(isobutyl)amino]-1-benzyl-2-hydroxy-propyl]-2-methyl-benzamide CAS Name: 3-amino-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylbenzamide IUPAC Name: 3-amino-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylbenzamide Traditional Name: 3-amino-N-[(1S,2R)-3-[1,3-benzothiazol-6-ylsulfonyl(isobutyl)amino]-1-benzyl-2-hydroxy-propyl]-2-methyl-benzamide Formula: C29H34N4O4S2 MolecularWeight: 566.73466

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1N)C(=O)NC(CC2=CC=CC=C2)C(CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)N=CS4)O

Isomeric SMILES

CC1=C(C=CC=C1N)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)N=CS4)O

InChI

InChI=1S/C29H34N4O4S2/c1-19(2)16-33(39(36,37)22-12-13-25-28(15-22)38-18-31-25)17-27(34)26(14-21-8-5-4-6-9-21)32-29(35)23-10-7-11-24(30)20(23)3/h4-13,15,18-19,26-27,34H,14,16-17,30H2,1-3H3,(H,32,35)/t26-,27+/m0/s1