2-(3-azanyl-6-azanylidene-4,5-disulfo-xanthen-9-yl)-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]benzoic acid

Systemtic Name: 2-(3-azanyl-6-azanylidene-4,5-disulfo-xanthen-9-yl)-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]benzoic acid Openeye Name: 2-(3-amino-6-imino-4,5-disulfo-xanthen-9-yl)-5-[5-(tert-butoxycarbonylamino)pentylcarbamoyl]benzoic acid CAS Name: 2-(3-amino-6-imino-4,5-disulfo-9-xanthenyl)-5-[[5-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]pentylamino]-oxomethyl]benzoic acid IUPAC Name: 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]benzoic acid Traditional Name: 2-(3-amino-6-imino-4,5-disulfo-xanthen-9-yl)-5-[5-(tert-butoxycarbonylamino)pentylcarbamoyl]benzoic acid Formula: C31H34N4O12S2 MolecularWeight: 718.75126

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)NCCCCCNC(=O)C1=CC(=C(C=C1)C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4S(=O)(=O)O)N)S(=O)(=O)O)C(=O)O

Isomeric SMILES

CC(C)(C)OC(=O)NCCCCCNC(=O)C1=CC(=C(C=C1)C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4S(=O)(=O)O)N)S(=O)(=O)O)C(=O)O

InChI

InChI=1S/C31H34N4O12S2/c1-31(2,3)47-30(39)35-14-6-4-5-13-34-28(36)16-7-8-17(20(15-16)29(37)38)23-18-9-11-21(32)26(48(40,41)42)24(18)46-25-19(23)10-12-22(33)27(25)49(43,44)45/h7-12,15,32H,4-6,13-14,33H2,1-3H3,(H,34,36)(H,35,39)(H,37,38)(H,40,41,42)(H,43,44,45)