[2,5-bis(oxidanylidene)pyrrolidin-1-yl] 4-[[6-[(2R,3S)-3-[[(2R)-4-azanyl-4-oxidanylidene-2-(quinolin-2-ylcarbonylamino)butanoyl]amino]-1-[(4R)-4-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-phenyl-butan-2-yl]oxy-6-oxidanylidene-hexyl]carbamoyl]benzoate

Systemtic Name: [2,5-bis(oxidanylidene)pyrrolidin-1-yl] 4-[[6-[(2R,3S)-3-[[(2R)-4-azanyl-4-oxidanylidene-2-(quinolin-2-ylcarbonylamino)butanoyl]amino]-1-[(4R)-4-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-phenyl-butan-2-yl]oxy-6-oxidanylidene-hexyl]carbamoyl]benzoate Openeye Name: (2,5-dioxopyrrolidin-1-yl) 4-[[6-[(1R,2S)-2-[[(2R)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-1-[[(4R)-4-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-phenyl-propoxy]-6-oxo-hexyl]carbamoyl]benzoate CAS Name: 4-[[[6-[(2R,3S)-3-[[(2R)-4-amino-1,4-dioxo-2-[[oxo(2-quinolinyl)methyl]amino]butyl]amino]-1-[(4R)-4-[(tert-butylamino)-oxomethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-phenylbutan-2-yl]oxy-6-oxohexyl]amino]-oxomethyl]benzoic acid (2,5-dioxo-1-pyrrolidinyl) ester IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[[6-[(2R,3S)-3-[[(2R)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-1-[(4R)-4-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-phenylbutan-2-yl]oxy-6-oxohexyl]carbamoyl]benzoate Traditional Name: 4-[[6-[(1R,2S)-2-[[(2R)-4-amino-4-keto-2-(quinaldoylamino)butanoyl]amino]-1-[[(4R)-4-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-phenyl-propoxy]-6-keto-hexyl]carbamoyl]benzoic acid succinimido ester Formula: C56H68N8O11 MolecularWeight: 1029.18612

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C1CN(CC2C1CCCC2)CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)OC(=O)CCCCCNC(=O)C6=CC=C(C=C6)C(=O)ON7C(=O)CCC7=O

Isomeric SMILES

CC(C)(C)NC(=O)[C@H]1CN(CC2C1CCCC2)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)OC(=O)CCCCCNC(=O)C6=CC=C(C=C6)C(=O)ON7C(=O)CCC7=O

InChI

InChI=1S/C56H68N8O11/c1-56(2,3)62-52(70)41-33-63(32-39-17-9-11-18-40(39)41)34-46(74-50(68)20-8-5-13-29-58-51(69)37-21-23-38(24-22-37)55(73)75-64-48(66)27-28-49(64)67)44(30-35-14-6-4-7-15-35)60-54(72)45(31-47(57)65)61-53(71)43-26-25-36-16-10-12-19-42(36)59-43/h4,6-7,10,12,14-16,19,21-26,39-41,44-46H,5,8-9,11,13,17-18,20,27-34H2,1-3H3,(H2,57,65)(H,58,69)(H,60,72)(H,61,71)(H,62,70)/t39?,40?,41-,44-,45+,46+/m0/s1