[(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] 5-[[(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]oxycarbonylamino]pentanoate

Systemtic Name: [(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] 5-[[(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]oxycarbonylamino]pentanoate Openeye Name: [(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] 5-[[(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]oxycarbonylamino]pentanoate CAS Name: 5-[[[(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]oxy-oxomethyl]amino]pentanoic acid [(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: [(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] 5-[[(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]oxycarbonylamino]pentanoate Traditional Name: 5-[[(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]oxycarbonylamino]valeric acid [(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: C54H74N6O12 MolecularWeight: 999.19836

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Descriptors Computed from Structure

Canonical SMILES:

CC1(OCC(O1)C2C(C3C(O2)OC(O3)(C)C)OC(=O)NCCCCC(=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)NCCCCC(=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/C54H74N6O12/c1-52(2,3)58-49(64)40-32-59(30-35-18-15-22-55-29-35)24-25-60(40)31-38(27-37(26-34-16-9-8-10-17-34)48(63)57-44-39-20-12-11-19-36(39)28-41(44)61)67-43(62)21-13-14-23-56-51(65)69-46-45(42-33-66-53(4,5)70-42)68-50-47(46)71-54(6,7)72-50/h8-12,15-20,22,29,37-38,40-42,44-47,50,61H,13-14,21,23-28,30-33H2,1-7H3,(H,56,65)(H,57,63)(H,58,64)/t37-,38+,40+,41-,42?,44+,45-,46+,47+,50?/m1/s1