O1-[(5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] O4-[(2S,4R)-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]amino]-5-oxidanylidene-4-(phenylmethyl)pentan-2-yl] butanedioate

Systemtic Name: O1-[(5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] O4-[(2S,4R)-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]amino]-5-oxidanylidene-4-(phenylmethyl)pentan-2-yl] butanedioate Openeye Name: O1-[(5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] O4-[(1S,3R)-3-benzyl-1-[[(2S)-2-(tert-butylcarbamoyl)-4-(3-pyridylmethyl)piperazin-1-yl]methyl]-4-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-4-oxo-butyl] butanedioate CAS Name: butanedioic acid O1-[(5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] ester O4-[(2S,4R)-1-[(2S)-2-[(tert-butylamino)-oxomethyl]-4-(3-pyridinylmethyl)-1-piperazinyl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(phenylmethyl)pentan-2-yl] ester IUPAC Name: 1-O-[(5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-O-[(2S,4R)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl] butanedioate Traditional Name: succinic acid O1-[(5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] ester O4-[(1S,3R)-3-benzyl-1-[[(2S)-2-(tert-butylcarbamoyl)-4-(3-pyridylmethyl)piperazino]methyl]-4-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-4-keto-butyl] ester Formula: C52H69N5O12 MolecularWeight: 956.13056

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Descriptors Computed from Structure

Canonical SMILES:

CC1(OCC(O1)C2C(C3C(O2)OC(O3)(C)C)OC(=O)CCC(=O)OC(CC(CC4=CC=CC=C4)C(=O)NC5C(CC6=CC=CC=C56)O)CN7CCN(CC7C(=O)NC(C)(C)C)CC8=CN=CC=C8)C

Isomeric SMILES

CC1(OCC(O1)[C@@H]2[C@@H]([C@H]3C(O2)OC(O3)(C)C)OC(=O)CCC(=O)O[C@@H](C[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H]5[C@@H](CC6=CC=CC=C56)O)CN7CCN(C[C@H]7C(=O)NC(C)(C)C)CC8=CN=CC=C8)C

InChI

InChI=1S/C52H69N5O12/c1-50(2,3)55-48(62)38-30-56(28-33-16-13-21-53-27-33)22-23-57(38)29-36(25-35(24-32-14-9-8-10-15-32)47(61)54-43-37-18-12-11-17-34(37)26-39(43)58)64-41(59)19-20-42(60)65-45-44(40-31-63-51(4,5)67-40)66-49-46(45)68-52(6,7)69-49/h8-18,21,27,35-36,38-40,43-46,49,58H,19-20,22-26,28-31H2,1-7H3,(H,54,61)(H,55,62)/t35-,36+,38+,39-,40?,43+,44-,45+,46+,49?/m1/s1