9-[2-carboxy-4-[[[4-[carboxymethyl(pyridin-2-ylmethyl)amino]-3-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]-5-[[N-[3-carboxy-4-(3-oxido-6-oxoxanthen-9-yl)phenyl]-C-sulfanylcarbonimidoyl]amino]phenoxy]ethoxy]anilino]-sulfanylmethylidene]amino]phenyl]-6-oxoxanthen-3-olate

C72H52N8O16S2-2 — CID 102259286

IUPAC9-[2-carboxy-4-[[[4-[carboxymethyl(pyridin-2-ylmethyl)amino]-3-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]-5-[[N-[3-carboxy-4-(3-oxido-6-oxoxanthen-9-yl)phenyl]-C-sulfanylcarbonimidoyl]amino]phenoxy]ethoxy]anilino]-sulfanylmethylidene]amino]phenyl]-6-oxoxanthen-3-olate
SMILESO=C(O)CN(Cc1ccccn1)c1ccc(N/C(S)=N/c2ccc(-c3c4ccc(=O)cc-4oc4cc([O-])ccc34)c(C(=O)O)c2)cc1OCCOc1cc(N/C(S)=N/c2ccc(-c3c4ccc(=O)cc-4oc4cc([O-])ccc34)c(C(=O)O)c2)ccc1N(CC(=O)O)Cc1ccccn1
InChIInChI=1S/C72H54N8O16S2/c81-45-11-17-51-59(31-45)95-60-32-46(82)12-18-52(60)67(51)49-15-7-39(27-55(49)69(89)90)75-71(97)77-41-9-21-57(79(37-65(85)86)35-43-5-1-3-23-73-43)63(29-41)93-25-26-94-64-30-42(10-22-58(64)80(38-66(87)88)36-44-6-2-4-24-74-44)78-72(98)76-40-8-16-50(56(28-40)70(91)92)68-53-19-13-47(83)33-61(53)96-62-34-48(84)14-20-54(62)68/h1-24,27-34,81,83H,25-26,35-38H2,(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H2,75,77,97)(H2,76,78,98)/p-2
InChIKeyLIKQMCRECGFMLD-UHFFFAOYSA-L
MW1349.38 g/mol
LogP11.48
Rot. Bonds23

About 9-[2-carboxy-4-[[[4-[carboxymethyl(pyridin-2-ylmethyl)amino]-3-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]-5-[[N-[3-carboxy-4-(3-oxido-6-oxoxanthen-9-yl)phenyl]-C-sulfanylcarbonimidoyl]amino]phenoxy]ethoxy]anilino]-sulfanylmethylidene]amino]phenyl]-6-oxoxanthen-3-olate

9-[2-carboxy-4-[[[4-[carboxymethyl(pyridin-2-ylmethyl)amino]-3-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]-5-[[N-[3-carboxy-4-(3-oxido-6-oxoxanthen-9-yl)phenyl]-C-sulfanylcarbonimidoyl]amino]phenoxy]ethoxy]anilino]-sulfanylmethylidene]amino]phenyl]-6-oxoxanthen-3-olate (PubChem CID 102259286) has the molecular formula C72H52N8O16S2-2 and a molecular weight of 1349.38 g/mol. Its IUPAC name is 9-[2-carboxy-4-[[[4-[carboxymethyl(pyridin-2-ylmethyl)amino]-3-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]-5-[[N-[3-carboxy-4-(3-oxido-6-oxoxanthen-9-yl)phenyl]-C-sulfanylcarbonimidoyl]amino]phenoxy]ethoxy]anilino]-sulfanylmethylidene]amino]phenyl]-6-oxoxanthen-3-olate.

Molecular Properties

Compound Name9-[2-carboxy-4-[[[4-[carboxymethyl(pyridin-2-ylmethyl)amino]-3-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]-5-[[N-[3-carboxy-4-(3-oxido-6-oxoxanthen-9-yl)phenyl]-C-sulfanylcarbonimidoyl]amino]phenoxy]ethoxy]anilino]-sulfanylmethylidene]amino]phenyl]-6-oxoxanthen-3-olate
PubChem CID102259286
Molecular FormulaC72H52N8O16S2-2
Molecular Weight1349.38 g/mol
Exact Mass1348.30
IUPAC Name9-[2-carboxy-4-[[[4-[carboxymethyl(pyridin-2-ylmethyl)amino]-3-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]-5-[[N-[3-carboxy-4-(3-oxido-6-oxoxanthen-9-yl)phenyl]-C-sulfanylcarbonimidoyl]amino]phenoxy]ethoxy]anilino]-sulfanylmethylidene]amino]phenyl]-6-oxoxanthen-3-olate
SMILESO=C(O)CN(Cc1ccccn1)c1ccc(N/C(S)=N/c2ccc(-c3c4ccc(=O)cc-4oc4cc([O-])ccc34)c(C(=O)O)c2)cc1OCCOc1cc(N/C(S)=N/c2ccc(-c3c4ccc(=O)cc-4oc4cc([O-])ccc34)c(C(=O)O)c2)ccc1N(CC(=O)O)Cc1ccccn1
InChIInChI=1S/C72H54N8O16S2/c81-45-11-17-51-59(31-45)95-60-32-46(82)12-18-52(60)67(51)49-15-7-39(27-55(49)69(89)90)75-71(97)77-41-9-21-57(79(37-65(85)86)35-43-5-1-3-23-73-43)63(29-41)93-25-26-94-64-30-42(10-22-58(64)80(38-66(87)88)36-44-6-2-4-24-74-44)78-72(98)76-40-8-16-50(56(28-40)70(91)92)68-53-19-13-47(83)33-61(53)96-62-34-48(84)14-20-54(62)68/h1-24,27-34,81,83H,25-26,35-38H2,(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H2,75,77,97)(H2,76,78,98)/p-2
InChIKeyLIKQMCRECGFMLD-UHFFFAOYSA-L
XLogP11.48
TPSA355.24 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001349.38
LogP ≤ 511.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 9-[2-carboxy-4-[[[4-[carboxymethyl(pyridin-2-ylmethyl)amino]-3-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]-5-[[N-[3-carboxy-4-(3-oxido-6-oxoxanthen-9-yl)phenyl]-C-sulfanylcarbonimidoyl]amino]phenoxy]ethoxy]anilino]-sulfanylmethylidene]amino]phenyl]-6-oxoxanthen-3-olate with MolForge

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Related Compounds

5-[[[3-[2-[5-[[N-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-C-sulfanylcarbonimidoyl]amino]-2-[carboxymethyl(pyridin-2-ylmethyl)amino]phenoxy]ethoxy]-4-[carboxymethyl(pyridin-2-ylmethyl)amino]anilino]-sulfanylmethylidene]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 102259287
9-[4-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate
CID 102095945
9-[4-(aminocarbamothioylamino)-2-carboxyphenyl]-6-oxoxanthen-3-olate
CID 71774705
9-[2-carboxy-4-(2-sulfanylethylcarbamothioylamino)phenyl]-6-oxoxanthen-3-olate
CID 101432956
disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate
CID 43833461
5-[2-[[6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58841842
disodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 134067319
5-[[2-(2-carboxyethylsulfanyl)-2-phenylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 89328492
trisodium;carbanide;carbon dioxide;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 157469630
9-[2-carboxy-4-[[N-[7-[[4-[[4-[[4-[[4-[[1-hydroxy-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butylidene]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]heptyl]-C-sulfanylcarbonimidoyl]amino]phenyl]-6-oxoxanthen-3-olate
CID 101264479
9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate
CID 59227798
9-(3-methoxycarbonylnaphthalen-2-yl)-6-oxoxanthen-3-olate
CID 101365060

Frequently Asked Questions

What is the IUPAC name of 9-[2-carboxy-4-[[[4-[carboxymethyl(pyridin-2-ylmethyl)amino]-3-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]-5-[[N-[3-carboxy-4-(3-oxido-6-oxoxanthen-9-yl)phenyl]-C-sulfanylcarbonimidoyl]amino]phenoxy]ethoxy]anilino]-sulfanylmethylidene]amino]phenyl]-6-oxoxanthen-3-olate?
The IUPAC name of 9-[2-carboxy-4-[[[4-[carboxymethyl(pyridin-2-ylmethyl)amino]-3-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]-5-[[N-[3-carboxy-4-(3-oxido-6-oxoxanthen-9-yl)phenyl]-C-sulfanylcarbonimidoyl]amino]phenoxy]ethoxy]anilino]-sulfanylmethylidene]amino]phenyl]-6-oxoxanthen-3-olate (CID 102259286) is 9-[2-carboxy-4-[[[4-[carboxymethyl(pyridin-2-ylmethyl)amino]-3-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]-5-[[N-[3-carboxy-4-(3-oxido-6-oxoxanthen-9-yl)phenyl]-C-sulfanylcarbonimidoyl]amino]phenoxy]ethoxy]anilino]-sulfanylmethylidene]amino]phenyl]-6-oxoxanthen-3-olate.
What is the SMILES notation for 9-[2-carboxy-4-[[[4-[carboxymethyl(pyridin-2-ylmethyl)amino]-3-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]-5-[[N-[3-carboxy-4-(3-oxido-6-oxoxanthen-9-yl)phenyl]-C-sulfanylcarbonimidoyl]amino]phenoxy]ethoxy]anilino]-sulfanylmethylidene]amino]phenyl]-6-oxoxanthen-3-olate?
The canonical SMILES for 9-[2-carboxy-4-[[[4-[carboxymethyl(pyridin-2-ylmethyl)amino]-3-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]-5-[[N-[3-carboxy-4-(3-oxido-6-oxoxanthen-9-yl)phenyl]-C-sulfanylcarbonimidoyl]amino]phenoxy]ethoxy]anilino]-sulfanylmethylidene]amino]phenyl]-6-oxoxanthen-3-olate is O=C(O)CN(Cc1ccccn1)c1ccc(N/C(S)=N/c2ccc(-c3c4ccc(=O)cc-4oc4cc([O-])ccc34)c(C(=O)O)c2)cc1OCCOc1cc(N/C(S)=N/c2ccc(-c3c4ccc(=O)cc-4oc4cc([O-])ccc34)c(C(=O)O)c2)ccc1N(CC(=O)O)Cc1ccccn1.
What is the InChIKey of 9-[2-carboxy-4-[[[4-[carboxymethyl(pyridin-2-ylmethyl)amino]-3-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]-5-[[N-[3-carboxy-4-(3-oxido-6-oxoxanthen-9-yl)phenyl]-C-sulfanylcarbonimidoyl]amino]phenoxy]ethoxy]anilino]-sulfanylmethylidene]amino]phenyl]-6-oxoxanthen-3-olate?
The InChIKey is LIKQMCRECGFMLD-UHFFFAOYSA-L. The full InChI is InChI=1S/C72H54N8O16S2/c81-45-11-17-51-59(31-45)95-60-32-46(82)12-18-52(60)67(51)49-15-7-39(27-55(49)69(89)90)75-71(97)77-41-9-21-57(79(37-65(85)86)35-43-5-1-3-23-73-43)63(29-41)93-25-26-94-64-30-42(10-22-58(64)80(38-66(87)88)36-44-6-2-4-24-74-44)78-72(98)76-40-8-16-50(56(28-40)70(91)92)68-53-19-13-47(83)33-61(53)96-62-34-48(84)14-20-54(62)68/h1-24,27-34,81,83H,25-26,35-38H2,(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H2,75,77,97)(H2,76,78,98)/p-2.
What are the key properties of 9-[2-carboxy-4-[[[4-[carboxymethyl(pyridin-2-ylmethyl)amino]-3-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]-5-[[N-[3-carboxy-4-(3-oxido-6-oxoxanthen-9-yl)phenyl]-C-sulfanylcarbonimidoyl]amino]phenoxy]ethoxy]anilino]-sulfanylmethylidene]amino]phenyl]-6-oxoxanthen-3-olate?
9-[2-carboxy-4-[[[4-[carboxymethyl(pyridin-2-ylmethyl)amino]-3-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]-5-[[N-[3-carboxy-4-(3-oxido-6-oxoxanthen-9-yl)phenyl]-C-sulfanylcarbonimidoyl]amino]phenoxy]ethoxy]anilino]-sulfanylmethylidene]amino]phenyl]-6-oxoxanthen-3-olate has a molecular weight of 1349.38 g/mol, XLogP of 11.48, 23 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-carboxy-4-[[[4-[carboxymethyl(pyridin-2-ylmethyl)amino]-3-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]-5-[[N-[3-carboxy-4-(3-oxido-6-oxoxanthen-9-yl)phenyl]-C-sulfanylcarbonimidoyl]amino]phenoxy]ethoxy]anilino]-sulfanylmethylidene]amino]phenyl]-6-oxoxanthen-3-olate is sourced from PubChem (CID 102259286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).