dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[4-(2-hydroxyethyloxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxidanylidene-butan-2-yl]carbamoyl]-1,2'-bis(oxidanylidene)-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate

Systemtic Name: dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[4-(2-hydroxyethyloxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxidanylidene-butan-2-yl]carbamoyl]-1,2'-bis(oxidanylidene)-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate Openeye Name: dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(1S)-1-methoxycarbonyl-2-methyl-propyl]carbamoyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indoline]-5'-yl]prop-2-ynyl]propanedioate CAS Name: 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-oxomethyl]-1,2'-dioxo-8-[oxo-[4-(2-pyrimidinyl)-1-piperazinyl]methyl]-3,4-diphenyl-5'-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]yl]prop-2-ynyl]propanedioic acid dimethyl ester IUPAC Name: dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate Traditional Name: 2-[3-[(3R,4S,6R,7R,8S,8aS)-1'-[[(1S)-1-carbomethoxy-2-methyl-propyl]carbamoyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-diketo-3,4-diphenyl-8-[4-(2-pyrimidyl)piperazine-1-carbonyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indoline]-5'-yl]prop-2-ynyl]malonic acid dimethyl ester Formula: C58H59N7O13 MolecularWeight: 1062.12816

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)OC)NC(=O)N1C2=C(C=C(C=C2)C#CCC(C(=O)OC)C(=O)OC)C3(C1=O)C(C4C(=O)OC(C(N4C3C5=CC=C(C=C5)OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N8CCN(CC8)C9=NC=CC=N9

Isomeric SMILES

CC(C)[C@@H](C(=O)OC)NC(=O)N1C2=C(C=C(C=C2)C#CCC(C(=O)OC)C(=O)OC)[C@]3(C1=O)[C@@H]([C@H]4C(=O)O[C@@H]([C@@H](N4[C@@H]3C5=CC=C(C=C5)OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N8CCN(CC8)C9=NC=CC=N9

InChI

InChI=1S/C58H59N7O13/c1-35(2)45(53(70)76-5)61-57(73)64-43-25-20-36(14-12-19-41(51(68)74-3)52(69)75-4)34-42(43)58(55(64)72)44(50(67)62-28-30-63(31-29-62)56-59-26-13-27-60-56)47-54(71)78-48(38-17-10-7-11-18-38)46(37-15-8-6-9-16-37)65(47)49(58)39-21-23-40(24-22-39)77-33-32-66/h6-11,13,15-18,20-27,34-35,41,44-49,66H,19,28-33H2,1-5H3,(H,61,73)/t44-,45-,46-,47-,48+,49+,58-/m0/s1