5-[[6-[(4-formamidophenyl)methylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C35H31N3O8 — CID 144746725

IUPAC5-[[6-[(4-formamidophenyl)methylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=CNc1ccc(CNC(=O)CCCCCNC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
InChIInChI=1S/C35H31N3O8/c39-20-38-23-8-5-21(6-9-23)19-37-32(42)4-2-1-3-15-36-34(43)22-7-12-26(29(16-22)35(44)45)33-27-13-10-24(40)17-30(27)46-31-18-25(41)11-14-28(31)33/h5-14,16-18,20,40H,1-4,15,19H2,(H,36,43)(H,37,42)(H,38,39)(H,44,45)
InChIKeyJAADHCFKZCTIOT-UHFFFAOYSA-N
MW621.65 g/mol
LogP5.14
Rot. Bonds13

About 5-[[6-[(4-formamidophenyl)methylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[6-[(4-formamidophenyl)methylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 144746725) has the molecular formula C35H31N3O8 and a molecular weight of 621.65 g/mol. Its IUPAC name is 5-[[6-[(4-formamidophenyl)methylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[[6-[(4-formamidophenyl)methylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID144746725
Molecular FormulaC35H31N3O8
Molecular Weight621.65 g/mol
Exact Mass621.21
IUPAC Name5-[[6-[(4-formamidophenyl)methylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=CNc1ccc(CNC(=O)CCCCCNC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
InChIInChI=1S/C35H31N3O8/c39-20-38-23-8-5-21(6-9-23)19-37-32(42)4-2-1-3-15-36-34(43)22-7-12-26(29(16-22)35(44)45)33-27-13-10-24(40)17-30(27)46-31-18-25(41)11-14-28(31)33/h5-14,16-18,20,40H,1-4,15,19H2,(H,36,43)(H,37,42)(H,38,39)(H,44,45)
InChIKeyJAADHCFKZCTIOT-UHFFFAOYSA-N
XLogP5.14
TPSA175.04 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.65
LogP ≤ 55.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[6-[(4-formamidophenyl)methylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid with MolForge

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Related Compounds

5-[[6-(but-2-ynylamino)-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 21135138
5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58362055
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[(Z)-octadec-9-enoyl]amino]ethylcarbamoyl]benzoic acid
CID 122403560
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-2-ynylamino]-6-oxohexyl]carbamoyl]benzoic acid
CID 102403956
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-(methylamino)-6-oxohexyl]carbamothioylamino]benzoic acid
CID 20719175
[9-[2-carboxy-4-[5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 89003496
5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 59125924
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-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 162778741
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid
CID 4293820
hydrazine;5-(hydrazinecarbonyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;hydrate
CID 158107197
5-[[6-[[(2S)-1-[[2-[[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 71556626

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[(4-formamidophenyl)methylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[[6-[(4-formamidophenyl)methylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 144746725) is 5-[[6-[(4-formamidophenyl)methylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[[6-[(4-formamidophenyl)methylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[[6-[(4-formamidophenyl)methylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=CNc1ccc(CNC(=O)CCCCCNC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[[6-[(4-formamidophenyl)methylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is JAADHCFKZCTIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O8/c39-20-38-23-8-5-21(6-9-23)19-37-32(42)4-2-1-3-15-36-34(43)22-7-12-26(29(16-22)35(44)45)33-27-13-10-24(40)17-30(27)46-31-18-25(41)11-14-28(31)33/h5-14,16-18,20,40H,1-4,15,19H2,(H,36,43)(H,37,42)(H,38,39)(H,44,45).
What are the key properties of 5-[[6-[(4-formamidophenyl)methylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[[6-[(4-formamidophenyl)methylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 621.65 g/mol, XLogP of 5.14, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[(4-formamidophenyl)methylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 144746725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).