2-[3-(2-azanylethanoyl)-4-[4-(2-azanylethyl)phenyl]carbonyl-1-ethyl-3-methoxycarbonyl-2-oxidanylidene-piperazin-1-ium-1-yl]ethanoic acid

Systemtic Name: 2-[3-(2-azanylethanoyl)-4-[4-(2-azanylethyl)phenyl]carbonyl-1-ethyl-3-methoxycarbonyl-2-oxidanylidene-piperazin-1-ium-1-yl]ethanoic acid Openeye Name: 2-[3-(2-aminoacetyl)-4-[4-(2-aminoethyl)benzoyl]-1-ethyl-3-methoxycarbonyl-2-oxo-piperazin-1-ium-1-yl]acetic acid CAS Name: 2-[4-[[4-(2-aminoethyl)phenyl]-oxomethyl]-3-(2-amino-1-oxoethyl)-1-ethyl-3-methoxycarbonyl-2-oxo-1-piperazin-1-iumyl]acetic acid IUPAC Name: 2-[3-(2-aminoacetyl)-4-[4-(2-aminoethyl)benzoyl]-1-ethyl-3-methoxycarbonyl-2-oxopiperazin-1-ium-1-yl]acetic acid Traditional Name: 2-[4-[4-(2-aminoethyl)benzoyl]-3-carbomethoxy-1-ethyl-3-glycyl-2-keto-piperazin-1-ium-1-yl]acetic acid Formula: C21H29N4O7+ MolecularWeight: 449.47756

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1(CCN(C(C1=O)(C(=O)CN)C(=O)OC)C(=O)C2=CC=C(C=C2)CCN)CC(=O)O

Isomeric SMILES

CC[N+]1(CCN(C(C1=O)(C(=O)CN)C(=O)OC)C(=O)C2=CC=C(C=C2)CCN)CC(=O)O

InChI

InChI=1S/C21H28N4O7/c1-3-25(13-17(27)28)11-10-24(18(29)15-6-4-14(5-7-15)8-9-22)21(19(25)30,16(26)12-23)20(31)32-2/h4-7H,3,8-13,22-23H2,1-2H3/p+1