[(3R,5S)-5-[[1,2-bis(oxidanylidene)-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxidanylidene-butan-2-yl]carbamoylamino]-3,3-dimethyl-butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

Systemtic Name: [(3R,5S)-5-[[1,2-bis(oxidanylidene)-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxidanylidene-butan-2-yl]carbamoylamino]-3,3-dimethyl-butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate Openeye Name: [(3R,5S)-5-[1-[2-(allylamino)-2-oxo-acetyl]pent-4-ynylcarbamoyl]-1-[(2S)-2-[[(1S)-1-(cyclopropanecarbonyl)-2-methyl-propyl]carbamoylamino]-3,3-dimethyl-butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate CAS Name: 3,4-dihydro-1H-isoquinoline-2-carboxylic acid [(3R,5S)-1-[(2S)-2-[[[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]amino]-oxomethyl]amino]-3,3-dimethyl-1-oxobutyl]-5-[[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]amino]-oxomethyl]-3-pyrrolidinyl] ester IUPAC Name: [(3R,5S)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate Traditional Name: 3,4-dihydro-1H-isoquinoline-2-carboxylic acid [(3R,5S)-5-[1-[2-(allylamino)-2-keto-acetyl]pent-4-ynylcarbamoyl]-1-[(2S)-2-[[(1S)-1-(cyclopropanecarbonyl)-2-methyl-propyl]carbamoylamino]-3,3-dimethyl-butanoyl]pyrrolidin-3-yl] ester Formula: C40H54N6O8 MolecularWeight: 746.89216

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)C1CC1)NC(=O)NC(C(=O)N2CC(CC2C(=O)NC(CCC#C)C(=O)C(=O)NCC=C)OC(=O)N3CCC4=CC=CC=C4C3)C(C)(C)C

Isomeric SMILES

CC(C)[C@@H](C(=O)C1CC1)NC(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)NC(CCC#C)C(=O)C(=O)NCC=C)OC(=O)N3CCC4=CC=CC=C4C3)C(C)(C)C

InChI

InChI=1S/C40H54N6O8/c1-8-10-15-29(33(48)36(50)41-19-9-2)42-35(49)30-21-28(54-39(53)45-20-18-25-13-11-12-14-27(25)22-45)23-46(30)37(51)34(40(5,6)7)44-38(52)43-31(24(3)4)32(47)26-16-17-26/h1,9,11-14,24,26,28-31,34H,2,10,15-23H2,3-7H3,(H,41,50)(H,42,49)(H2,43,44,52)/t28-,29?,30+,31+,34-/m1/s1