[1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethyl-butanoyl]-5-[[1-(cyclopropylamino)-1,2-bis(oxidanylidene)hexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

Systemtic Name: [1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethyl-butanoyl]-5-[[1-(cyclopropylamino)-1,2-bis(oxidanylidene)hexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate Openeye Name: [1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethyl-butanoyl]-5-[1-[2-(cyclopropylamino)-2-oxo-acetyl]butylcarbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate CAS Name: 3,4-dihydro-1H-isoquinoline-2-carboxylic acid [1-[2-[[[[1-(tert-butylsulfonylmethyl)cyclohexyl]amino]-oxomethyl]amino]-3,3-dimethyl-1-oxobutyl]-5-[[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-oxomethyl]-3-pyrrolidinyl] ester IUPAC Name: [1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate Traditional Name: 3,4-dihydro-1H-isoquinoline-2-carboxylic acid [1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethyl-butanoyl]-5-[1-[2-(cyclopropylamino)-2-keto-acetyl]butylcarbamoyl]pyrrolidin-3-yl] ester Formula: C42H64N6O9S MolecularWeight: 829.05736

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C(=O)C(=O)NC1CC1)NC(=O)C2CC(CN2C(=O)C(C(C)(C)C)NC(=O)NC3(CCCCC3)CS(=O)(=O)C(C)(C)C)OC(=O)N4CCC5=CC=CC=C5C4

Isomeric SMILES

CCCC(C(=O)C(=O)NC1CC1)NC(=O)C2CC(CN2C(=O)C(C(C)(C)C)NC(=O)NC3(CCCCC3)CS(=O)(=O)C(C)(C)C)OC(=O)N4CCC5=CC=CC=C5C4

InChI

InChI=1S/C42H64N6O9S/c1-8-14-31(33(49)36(51)43-29-17-18-29)44-35(50)32-23-30(57-39(54)47-22-19-27-15-10-11-16-28(27)24-47)25-48(32)37(52)34(40(2,3)4)45-38(53)46-42(20-12-9-13-21-42)26-58(55,56)41(5,6)7/h10-11,15-16,29-32,34H,8-9,12-14,17-26H2,1-7H3,(H,43,51)(H,44,50)(H2,45,46,53)