2-[[2,2-dimethyl-6-[(5-oxidanylidene-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexanoyl]amino]-3-[4-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridin-3-yl]carbonylamino]propoxy]phenyl]propanoic acid

Systemtic Name: 2-[[2,2-dimethyl-6-[(5-oxidanylidene-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexanoyl]amino]-3-[4-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridin-3-yl]carbonylamino]propoxy]phenyl]propanoic acid Openeye Name: 2-[[6-(5-allyl-1-oxo-tetralin-6-yl)oxy-2,2-dimethyl-hexanoyl]amino]-3-[4-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylene]hydrazino]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid CAS Name: 2-[[2,2-dimethyl-1-oxo-6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexyl]amino]-3-[4-[3-[[oxo-[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]-3-pyridinyl]methyl]amino]propoxy]phenyl]propanoic acid IUPAC Name: 2-[[2,2-dimethyl-6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexanoyl]amino]-3-[4-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid Traditional Name: 2-[[6-(5-allyl-1-keto-tetralin-6-yl)oxy-2,2-dimethyl-hexanoyl]amino]-3-[4-[3-[[6-[(N'E)-N'-(2-sulfobenzylidene)hydrazino]nicotinoyl]amino]propoxy]phenyl]propionic acid Formula: C46H53N5O10S MolecularWeight: 868.00552

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(CCCCOC1=C(C2=C(C=C1)C(=O)CCC2)CC=C)C(=O)NC(CC3=CC=C(C=C3)OCCCNC(=O)C4=CN=C(C=C4)NN=CC5=CC=CC=C5S(=O)(=O)O)C(=O)O

Isomeric SMILES

CC(C)(CCCCOC1=C(C2=C(C=C1)C(=O)CCC2)CC=C)C(=O)NC(CC3=CC=C(C=C3)OCCCNC(=O)C4=CN=C(C=C4)N/N=C/C5=CC=CC=C5S(=O)(=O)O)C(=O)O

InChI

InChI=1S/C46H53N5O10S/c1-4-11-37-35-13-9-14-39(52)36(35)21-22-40(37)61-26-8-7-24-46(2,3)45(56)50-38(44(54)55)28-31-16-19-34(20-17-31)60-27-10-25-47-43(53)33-18-23-42(48-29-33)51-49-30-32-12-5-6-15-41(32)62(57,58)59/h4-6,12,15-23,29-30,38H,1,7-11,13-14,24-28H2,2-3H3,(H,47,53)(H,48,51)(H,50,56)(H,54,55)(H,57,58,59)/b49-30+