1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-1-yl)-3-oxidanylidene-prop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-nitro-phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-nitro-phenyl]prop-2-enoyl]piperidine-2-carboxylic acid

Systemtic Name: 1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-1-yl)-3-oxidanylidene-prop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-nitro-phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-nitro-phenyl]prop-2-enoyl]piperidine-2-carboxylic acid Openeye Name: 1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-1-piperidyl)-3-oxo-prop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-nitro-phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-nitro-phenyl]prop-2-enoyl]piperidine-2-carboxylic acid CAS Name: 1-[(E)-3-[4-[[4-[(E)-3-(2-carboxy-1-piperidinyl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-nitrophenyl]thio]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-nitrophenyl]-1-oxoprop-2-enyl]-2-piperidinecarboxylic acid IUPAC Name: 1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-nitrophenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-nitrophenyl]prop-2-enoyl]piperidine-2-carboxylic acid Traditional Name: 1-[(E)-3-[4-[[4-[(E)-3-(2-carboxypiperidino)-3-keto-prop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-nitro-phenyl]thio]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-nitro-phenyl]acryloyl]pipecolinic acid Formula: C46H42N4O14S MolecularWeight: 906.90908

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C(C1)C(=O)O)C(=O)C=CC2=C(C(=C(C=C2)SC3=C(C(=C(C=C3)C=CC(=O)N4CCCCC4C(=O)O)C5=CC6=C(C=C5)OOCC6)[N+](=O)[O-])[N+](=O)[O-])C7=CC8=C(C=C7)OOCC8

Isomeric SMILES

C1CC(N(CC1)C(=O)/C=C/C2=C(C(=C(C=C2)SC3=C(C(=C(C=C3)/C=C/C(=O)N4C(CCCC4)C(=O)O)C5=CC6=C(OOCC6)C=C5)[N+](=O)[O-])[N+](=O)[O-])C7=CC8=C(OOCC8)C=C7)C(=O)O

InChI

InChI=1S/C46H42N4O14S/c51-39(47-21-3-1-5-33(47)45(53)54)17-11-27-9-15-37(43(49(57)58)41(27)31-7-13-35-29(25-31)19-23-61-63-35)65-38-16-10-28(12-18-40(52)48-22-4-2-6-34(48)46(55)56)42(44(38)50(59)60)32-8-14-36-30(26-32)20-24-62-64-36/h7-18,25-26,33-34H,1-6,19-24H2,(H,53,54)(H,55,56)/b17-11+,18-12+