(2S)-N-[(2S,3R)-4-[(2-azanyl-1,3-benzothiazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]-3,3-dimethyl-2-[2-(2-phenylpropan-2-ylamino)ethanoylamino]butanamide

Systemtic Name: (2S)-N-[(2S,3R)-4-[(2-azanyl-1,3-benzothiazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]-3,3-dimethyl-2-[2-(2-phenylpropan-2-ylamino)ethanoylamino]butanamide Openeye Name: (2S)-N-[(1S,2R)-3-[(2-amino-1,3-benzothiazol-5-yl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]-3,3-dimethyl-2-[[2-[(1-methyl-1-phenyl-ethyl)amino]acetyl]amino]butanamide CAS Name: (2S)-N-[(2S,3R)-4-[(2-amino-1,3-benzothiazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[1-oxo-2-(2-phenylpropan-2-ylamino)ethyl]amino]butanamide IUPAC Name: (2S)-N-[(2S,3R)-4-[(2-amino-1,3-benzothiazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]butanamide Traditional Name: (2S)-N-[(1S,2R)-3-[(2-amino-1,3-benzothiazol-5-yl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]-2-[[2-(cumylamino)acetyl]amino]-3,3-dimethyl-butyramide Formula: C38H52N6O5S2 MolecularWeight: 736.98668

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)C(C(C)(C)C)NC(=O)CNC(C)(C)C2=CC=CC=C2)O)S(=O)(=O)C3=CC4=C(C=C3)SC(=N4)N

Isomeric SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)(C)C)NC(=O)CNC(C)(C)C2=CC=CC=C2)O)S(=O)(=O)C3=CC4=C(C=C3)SC(=N4)N

InChI

InChI=1S/C38H52N6O5S2/c1-25(2)23-44(51(48,49)28-18-19-32-30(21-28)42-36(39)50-32)24-31(45)29(20-26-14-10-8-11-15-26)41-35(47)34(37(3,4)5)43-33(46)22-40-38(6,7)27-16-12-9-13-17-27/h8-19,21,25,29,31,34,40,45H,20,22-24H2,1-7H3,(H2,39,42)(H,41,47)(H,43,46)/t29-,31+,34+/m0/s1