ditert-butyl 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1-benzothiophen-6-yl]carbonylamino]-3-phenyl-propanoyl]amino]benzene-1,3-dicarboxylate

Systemtic Name: ditert-butyl 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1-benzothiophen-6-yl]carbonylamino]-3-phenyl-propanoyl]amino]benzene-1,3-dicarboxylate Openeye Name: ditert-butyl 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)benzothiophene-6-carbonyl]amino]-3-phenyl-propanoyl]amino]benzene-1,3-dicarboxylate CAS Name: 5-[[(2S)-2-[[[5-[(1-adamantylmethylamino)-oxomethyl]-1-benzothiophen-6-yl]-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]benzene-1,3-dicarboxylic acid ditert-butyl ester IUPAC Name: ditert-butyl 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1-benzothiophene-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate Traditional Name: 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)benzothiophene-6-carbonyl]amino]-3-phenyl-propanoyl]amino]benzene-1,3-dicarboxylic acid ditert-butyl ester Formula: C46H53N3O7S MolecularWeight: 791.99392

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1=CC(=CC(=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=C(C=C4C=CSC4=C3)C(=O)NCC56CC7CC(C5)CC(C7)C6)C(=O)OC(C)(C)C

Isomeric SMILES

CC(C)(C)OC(=O)C1=CC(=CC(=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=C(C=C4C=CSC4=C3)C(=O)NCC56CC7CC(C5)CC(C7)C6)C(=O)OC(C)(C)C

InChI

InChI=1S/C46H53N3O7S/c1-44(2,3)55-42(53)32-18-33(43(54)56-45(4,5)6)20-34(19-32)48-41(52)37(17-27-10-8-7-9-11-27)49-40(51)36-22-38-31(12-13-57-38)21-35(36)39(50)47-26-46-23-28-14-29(24-46)16-30(15-28)25-46/h7-13,18-22,28-30,37H,14-17,23-26H2,1-6H3,(H,47,50)(H,48,52)(H,49,51)/t28?,29?,30?,37-,46?/m0/s1