tert-butyl (3S)-3-[[2-(1H-benzimidazol-2-ylmethylamino)-2-oxidanylidene-ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

Systemtic Name: tert-butyl (3S)-3-[[2-(1H-benzimidazol-2-ylmethylamino)-2-oxidanylidene-ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate Openeye Name: tert-butyl (3S)-3-[[2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate CAS Name: (3S)-3-[[[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]amino]-oxomethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl (3S)-3-[[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate Traditional Name: (3S)-3-[[2-(1H-benzimidazol-2-ylmethylamino)-2-keto-ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester Formula: C25H29N5O4 MolecularWeight: 463.52886

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CC2=CC=CC=C2CC1C(=O)NCC(=O)NCC3=NC4=CC=CC=C4N3

Isomeric SMILES

CC(C)(C)OC(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)NCC(=O)NCC3=NC4=CC=CC=C4N3

InChI

InChI=1S/C25H29N5O4/c1-25(2,3)34-24(33)30-15-17-9-5-4-8-16(17)12-20(30)23(32)27-14-22(31)26-13-21-28-18-10-6-7-11-19(18)29-21/h4-11,20H,12-15H2,1-3H3,(H,26,31)(H,27,32)(H,28,29)/t20-/m0/s1