(3R,4S,6R,7R,8S,8aS)-N8-(1,3-benzothiazol-2-yl)-6-[4-(2-hydroxyethyloxy)phenyl]-5'-[3-[methyl-(phenylmethyl)amino]prop-1-ynyl]-1,2'-bis(oxidanylidene)-3,4-diphenyl-N1'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide

Systemtic Name: (3R,4S,6R,7R,8S,8aS)-N8-(1,3-benzothiazol-2-yl)-6-[4-(2-hydroxyethyloxy)phenyl]-5'-[3-[methyl-(phenylmethyl)amino]prop-1-ynyl]-1,2'-bis(oxidanylidene)-3,4-diphenyl-N1'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide Openeye Name: (3R,4S,6R,7R,8S,8aS)-N8-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N1'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indoline]-1',8-dicarboxamide CAS Name: (3R,4S,6R,7R,8S,8aS)-N8-(1,3-benzothiazol-2-yl)-6-[4-(2-hydroxyethoxy)phenyl]-5'-[3-[methyl-(phenylmethyl)amino]prop-1-ynyl]-1,2'-dioxo-3,4-diphenyl-N1'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide IUPAC Name: (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide Traditional Name: (3R,4S,6R,7R,8S,8aS)-N'-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-diketo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indoline]-1',8-dicarboxamide Formula: C62H54N6O7S MolecularWeight: 1027.19316

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CC=C1)NC(=O)N2C3=C(C=C(C=C3)C#CCN(C)CC4=CC=CC=C4)C5(C2=O)C(C6C(=O)OC(C(N6C5C7=CC=C(C=C7)OCCO)C8=CC=CC=C8)C9=CC=CC=C9)C(=O)NC1=NC2=CC=CC=C2S1

Isomeric SMILES

C[C@H](C1=CC=CC=C1)NC(=O)N2C3=C(C=C(C=C3)C#CCN(C)CC4=CC=CC=C4)[C@]5(C2=O)[C@@H]([C@H]6C(=O)O[C@@H]([C@@H](N6[C@@H]5C7=CC=C(C=C7)OCCO)C8=CC=CC=C8)C9=CC=CC=C9)C(=O)NC1=NC2=CC=CC=C2S1

InChI

InChI=1S/C62H54N6O7S/c1-40(43-21-9-4-10-22-43)63-61(73)67-50-34-29-41(20-17-35-66(2)39-42-18-7-3-8-19-42)38-48(50)62(59(67)72)52(57(70)65-60-64-49-27-15-16-28-51(49)76-60)54-58(71)75-55(45-25-13-6-14-26-45)53(44-23-11-5-12-24-44)68(54)56(62)46-30-32-47(33-31-46)74-37-36-69/h3-16,18-19,21-34,38,40,52-56,69H,35-37,39H2,1-2H3,(H,63,73)(H,64,65,70)/t40-,52+,53+,54+,55-,56-,62+/m1/s1