[(3R,5S)-5-[[4-azanyl-1-cyclobutyl-3,4-bis(oxidanylidene)butan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)ethanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

Systemtic Name: [(3R,5S)-5-[[4-azanyl-1-cyclobutyl-3,4-bis(oxidanylidene)butan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)ethanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate Openeye Name: [(3R,5S)-5-[[3-amino-1-(cyclobutylmethyl)-2,3-dioxo-propyl]carbamoyl]-1-[(2S)-2-[[(1S)-2,2-dimethyl-1-[[methyl(methylsulfonyl)amino]methyl]propyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate CAS Name: 3,4-dihydro-1H-isoquinoline-2-carboxylic acid [(3R,5S)-5-[[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino]-oxomethyl]-1-[(2S)-2-[[[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-oxomethyl]amino]-2-(1-methylcyclohexyl)-1-oxoethyl]-3-pyrrolidinyl] ester IUPAC Name: [(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate Traditional Name: 3,4-dihydro-1H-isoquinoline-2-carboxylic acid [(3R,5S)-5-[[3-amino-1-(cyclobutylmethyl)-2,3-diketo-propyl]carbamoyl]-1-[(2S)-2-[[(1S)-1-[[mesyl(methyl)amino]methyl]-2,2-dimethyl-propyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] ester Formula: C41H63N7O9S MolecularWeight: 830.04542

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CCCCC1)C(C(=O)N2CC(CC2C(=O)NC(CC3CCC3)C(=O)C(=O)N)OC(=O)N4CCC5=CC=CC=C5C4)NC(=O)NC(CN(C)S(=O)(=O)C)C(C)(C)C

Isomeric SMILES

CC1(CCCCC1)[C@@H](C(=O)N2C[C@@H](C[C@H]2C(=O)NC(CC3CCC3)C(=O)C(=O)N)OC(=O)N4CCC5=CC=CC=C5C4)NC(=O)N[C@H](CN(C)S(=O)(=O)C)C(C)(C)C

InChI

InChI=1S/C41H63N7O9S/c1-40(2,3)32(25-46(5)58(6,55)56)44-38(53)45-34(41(4)18-10-7-11-19-41)37(52)48-24-29(57-39(54)47-20-17-27-15-8-9-16-28(27)23-47)22-31(48)36(51)43-30(33(49)35(42)50)21-26-13-12-14-26/h8-9,15-16,26,29-32,34H,7,10-14,17-25H2,1-6H3,(H2,42,50)(H,43,51)(H2,44,45,53)/t29-,30?,31+,32-,34-/m1/s1