tert-butyl 2-[2-azanyl-3-(4-hydroxyphenyl)propanoyl]-2-isoquinolin-1-ylsulfonyl-1-methyl-4-(2-methylphenyl)piperazin-1-ium-1-carboxylate

Systemtic Name: tert-butyl 2-[2-azanyl-3-(4-hydroxyphenyl)propanoyl]-2-isoquinolin-1-ylsulfonyl-1-methyl-4-(2-methylphenyl)piperazin-1-ium-1-carboxylate Openeye Name: tert-butyl 2-[2-amino-3-(4-hydroxyphenyl)propanoyl]-2-(1-isoquinolylsulfonyl)-1-methyl-4-(o-tolyl)piperazin-1-ium-1-carboxylate CAS Name: 2-[2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]-2-(1-isoquinolinylsulfonyl)-1-methyl-4-(2-methylphenyl)-1-piperazin-1-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 2-[2-amino-3-(4-hydroxyphenyl)propanoyl]-2-isoquinolin-1-ylsulfonyl-1-methyl-4-(2-methylphenyl)piperazin-1-ium-1-carboxylate Traditional Name: 2-(1-isoquinolylsulfonyl)-1-methyl-4-(o-tolyl)-2-tyrosyl-piperazin-1-ium-1-carboxylic acid tert-butyl ester Formula: C35H41N4O6S+ MolecularWeight: 645.78824

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2CC[N+](C(C2)(C(=O)C(CC3=CC=C(C=C3)O)N)S(=O)(=O)C4=NC=CC5=CC=CC=C54)(C)C(=O)OC(C)(C)C

Isomeric SMILES

CC1=CC=CC=C1N2CC[N+](C(C2)(C(=O)C(CC3=CC=C(C=C3)O)N)S(=O)(=O)C4=NC=CC5=CC=CC=C54)(C)C(=O)OC(C)(C)C

InChI

InChI=1S/C35H40N4O6S/c1-24-10-6-9-13-30(24)38-20-21-39(5,33(42)45-34(2,3)4)35(23-38,31(41)29(36)22-25-14-16-27(40)17-15-25)46(43,44)32-28-12-8-7-11-26(28)18-19-37-32/h6-19,29H,20-23,36H2,1-5H3/p+1