O6-[(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] O1-[(1S,2R)-1-[[(2R,4S)-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-oxidanyl-2-(phenylmethyl)pentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] hexanedioate

Systemtic Name: O6-[(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] O1-[(1S,2R)-1-[[(2R,4S)-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-oxidanyl-2-(phenylmethyl)pentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] hexanedioate Openeye Name: O6-[(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] O1-[(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(3-pyridylmethyl)piperazin-1-yl]-4-hydroxy-pentanoyl]amino]indan-2-yl] hexanedioate CAS Name: hexanedioic acid O6-[(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 O1-[(1S,2R)-1-[[(2R,4S)-5-[(2S)-2-[(tert-butylamino)-oxomethyl]-4-(3-pyridinylmethyl)-1-piperazinyl]-4-hydroxy-1-oxo-2-(phenylmethyl)pentyl]amino]-2,3-dihydro-1H-inden-2-yl] ester IUPAC Name: 6-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] 1-O-[(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] hexanedioate Traditional Name: adipic acid O6-[(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 O1-[(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(3-pyridylmethyl)piperazino]-4-hydroxy-pentanoyl]amino]indan-2-yl] ester Formula: C54H73N5O12 MolecularWeight: 984.18372

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Descriptors Computed from Structure

Canonical SMILES:

CC1(OCC(O1)C2C(C3C(O2)OC(O3)(C)C)OC(=O)CCCCC(=O)OC4CC5=CC=CC=C5C4NC(=O)C(CC6=CC=CC=C6)CC(CN7CCN(CC7C(=O)NC(C)(C)C)CC8=CN=CC=C8)O)C

Isomeric SMILES

CC1(OCC(O1)[C@@H]2[C@@H]([C@H]3C(O2)OC(O3)(C)C)OC(=O)CCCCC(=O)O[C@@H]4CC5=CC=CC=C5[C@@H]4NC(=O)[C@H](CC6=CC=CC=C6)C[C@@H](CN7CCN(C[C@H]7C(=O)NC(C)(C)C)CC8=CN=CC=C8)O)C

InChI

InChI=1S/C54H73N5O12/c1-52(2,3)57-50(64)40-32-58(30-35-18-15-23-55-29-35)24-25-59(40)31-38(60)27-37(26-34-16-9-8-10-17-34)49(63)56-45-39-20-12-11-19-36(39)28-41(45)66-43(61)21-13-14-22-44(62)67-47-46(42-33-65-53(4,5)69-42)68-51-48(47)70-54(6,7)71-51/h8-12,15-20,23,29,37-38,40-42,45-48,51,60H,13-14,21-22,24-28,30-33H2,1-7H3,(H,56,63)(H,57,64)/t37-,38+,40+,41-,42?,45+,46-,47+,48+,51?/m1/s1