9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-6-oxoxanthen-3-olate

C31H25N2O10- — CID 101053917

IUPAC9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-6-oxoxanthen-3-olate
SMILESO=C(CCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc([O-])ccc23)c(C(=O)O)c1)ON1C(=O)CCC1=O
InChIInChI=1S/C31H26N2O10/c34-18-6-9-21-24(15-18)42-25-16-19(35)7-10-22(25)29(21)20-8-5-17(14-23(20)31(40)41)30(39)32-13-3-1-2-4-28(38)43-33-26(36)11-12-27(33)37/h5-10,14-16,34H,1-4,11-13H2,(H,32,39)(H,40,41)/p-1
InChIKeyGQROVDGSBTYULQ-UHFFFAOYSA-M
MW585.55 g/mol
LogP3.23
Rot. Bonds10

About 9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-6-oxoxanthen-3-olate

9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-6-oxoxanthen-3-olate (PubChem CID 101053917) has the molecular formula C31H25N2O10- and a molecular weight of 585.55 g/mol. Its IUPAC name is 9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-6-oxoxanthen-3-olate.

Molecular Properties

Compound Name9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-6-oxoxanthen-3-olate
PubChem CID101053917
Molecular FormulaC31H25N2O10-
Molecular Weight585.55 g/mol
Exact Mass585.15
IUPAC Name9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-6-oxoxanthen-3-olate
SMILESO=C(CCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc([O-])ccc23)c(C(=O)O)c1)ON1C(=O)CCC1=O
InChIInChI=1S/C31H26N2O10/c34-18-6-9-21-24(15-18)42-25-16-19(35)7-10-22(25)29(21)20-8-5-17(14-23(20)31(40)41)30(39)32-13-3-1-2-4-28(38)43-33-26(36)11-12-27(33)37/h5-10,14-16,34H,1-4,11-13H2,(H,32,39)(H,40,41)/p-1
InChIKeyGQROVDGSBTYULQ-UHFFFAOYSA-M
XLogP3.23
TPSA183.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.55
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 86291510
5-[10-[[(2S)-3-carboxy-2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]propanoyl]amino]decylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 88533078
(2,5-dioxopyrrolidin-1-yl) 6-acetamidohexanoate;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 158871908
5-(4,5-dioxopentylcarbamoyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) 2-oxoacetate;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;oxaldehydic acid;dihydrate
CID 158491843
5-[2-[[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-phosphonoacetyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 89146336
5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58362055
4-(heptylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 59113869
5-[[6-(but-2-ynylamino)-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 21135138
2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 101249851
5-[[6-[(4-formamidophenyl)methylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 144746725
2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-6-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 91827751
4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid
CID 172641401

Frequently Asked Questions

What is the IUPAC name of 9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-6-oxoxanthen-3-olate?
The IUPAC name of 9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-6-oxoxanthen-3-olate (CID 101053917) is 9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-6-oxoxanthen-3-olate.
What is the SMILES notation for 9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-6-oxoxanthen-3-olate?
The canonical SMILES for 9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-6-oxoxanthen-3-olate is O=C(CCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc([O-])ccc23)c(C(=O)O)c1)ON1C(=O)CCC1=O.
What is the InChIKey of 9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-6-oxoxanthen-3-olate?
The InChIKey is GQROVDGSBTYULQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H26N2O10/c34-18-6-9-21-24(15-18)42-25-16-19(35)7-10-22(25)29(21)20-8-5-17(14-23(20)31(40)41)30(39)32-13-3-1-2-4-28(38)43-33-26(36)11-12-27(33)37/h5-10,14-16,34H,1-4,11-13H2,(H,32,39)(H,40,41)/p-1.
What are the key properties of 9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-6-oxoxanthen-3-olate?
9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-6-oxoxanthen-3-olate has a molecular weight of 585.55 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-6-oxoxanthen-3-olate is sourced from PubChem (CID 101053917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).