tert-butyl N-[(1R,3S)-3-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenyl-cyclopropyl]carbamoyl]-5-oxidanylidene-1-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)oxy-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate

Systemtic Name: tert-butyl N-[(1R,3S)-3-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenyl-cyclopropyl]carbamoyl]-5-oxidanylidene-1-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)oxy-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate Openeye Name: tert-butyl N-[(1R,3S)-3-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]-5-oxo-1-[2-(2-pyridyl)thieno[3,2-d]pyrimidin-4-yl]oxy-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate CAS Name: N-[(1R,3S)-3-[[[(2S)-1-[(cyclopropylsulfonylamino)-oxomethyl]-2-ethenylcyclopropyl]amino]-oxomethyl]-5-oxo-1-[[2-(2-pyridinyl)-4-thieno[3,2-d]pyrimidinyl]oxy]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamic acid tert-butyl ester IUPAC Name: tert-butyl N-[(1R,3S)-3-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-5-oxo-1-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)oxy-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate Traditional Name: N-[(1R,3S)-3-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]-5-keto-1-[2-(2-pyridyl)thieno[3,2-d]pyrimidin-4-yl]oxy-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrol[1,2-a]azocin-6-yl]carbamic acid tert-butyl ester Formula: C36H43N7O8S2 MolecularWeight: 765.89872

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)NC1CCCCC2C(CC(N2C1=O)C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4)OC5=NC(=NC6=C5SC=C6)C7=CC=CC=N7

Isomeric SMILES

CC(C)(C)OC(=O)NC1CCCCC2[C@@H](C[C@H](N2C1=O)C(=O)NC3(C[C@H]3C=C)C(=O)NS(=O)(=O)C4CC4)OC5=NC(=NC6=C5SC=C6)C7=CC=CC=N7

InChI

InChI=1S/C36H43N7O8S2/c1-5-20-19-36(20,33(46)42-53(48,49)21-13-14-21)41-30(44)26-18-27(25-12-7-6-11-24(32(45)43(25)26)39-34(47)51-35(2,3)4)50-31-28-22(15-17-52-28)38-29(40-31)23-10-8-9-16-37-23/h5,8-10,15-17,20-21,24-27H,1,6-7,11-14,18-19H2,2-4H3,(H,39,47)(H,41,44)(H,42,46)/t20-,24?,25?,26+,27-,36?/m1/s1