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

C72H54N8O16S2 — CID 102259287

IUPAC5-[[[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
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)
InChIKeyLIKQMCRECGFMLD-UHFFFAOYSA-N
MW1351.40 g/mol
LogP12.74
Rot. Bonds23

About 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

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 (PubChem CID 102259287) has the molecular formula C72H54N8O16S2 and a molecular weight of 1351.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[[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
PubChem CID102259287
Molecular FormulaC72H54N8O16S2
Molecular Weight1351.40 g/mol
Exact Mass1350.31
IUPAC Name5-[[[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
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)
InChIKeyLIKQMCRECGFMLD-UHFFFAOYSA-N
XLogP12.74
TPSA349.58 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001351.40
LogP ≤ 512.74
H-Bond Donors ≤ 510
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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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 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?
The InChIKey is LIKQMCRECGFMLD-UHFFFAOYSA-N. 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).
What are the key properties of 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?
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 has a molecular weight of 1351.40 g/mol, XLogP of 12.74, 23 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102259287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).