dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[4-(2-hydroxyethyloxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxidanylidene-butan-2-yl]carbamoyl]-1,2'-bis(oxidanylidene)-3,4-diphenyl-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)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[4-(2-hydroxyethyloxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxidanylidene-butan-2-yl]carbamoyl]-1,2'-bis(oxidanylidene)-3,4-diphenyl-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)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(1S)-1-methoxycarbonyl-2-methyl-propyl]carbamoyl]-1,2'-dioxo-3,4-diphenyl-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)-8-[(1,3-benzothiazol-2-ylamino)-oxomethyl]-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-oxomethyl]-1,2'-dioxo-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)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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)-8-(1,3-benzothiazol-2-ylcarbamoyl)-1'-[[(1S)-1-carbomethoxy-2-methyl-propyl]carbamoyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-diketo-3,4-diphenyl-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: C57H53N5O13S MolecularWeight: 1048.12142

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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)NC8=NC9=CC=CC=C9S8

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)NC8=NC9=CC=CC=C9S8

InChI

InChI=1S/C57H53N5O13S/c1-32(2)44(52(67)73-5)59-56(70)61-41-28-23-33(15-14-20-38(50(65)71-3)51(66)72-4)31-39(41)57(54(61)69)43(49(64)60-55-58-40-21-12-13-22-42(40)76-55)46-53(68)75-47(35-18-10-7-11-19-35)45(34-16-8-6-9-17-34)62(46)48(57)36-24-26-37(27-25-36)74-30-29-63/h6-13,16-19,21-28,31-32,38,43-48,63H,20,29-30H2,1-5H3,(H,59,70)(H,58,60,64)/t43-,44-,45-,46-,47+,48+,57-/m0/s1