2-[[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoyl]amino]pentanedioic acid

C20H23N3O9 — CID 168562186

IUPAC2-[[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoyl]amino]pentanedioic acid
SMILESCOC(=O)C1=C(Nc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C20H23N3O9/c1-32-20(31)13-10-23(8-9-24)18(28)16(13)21-12-4-2-11(3-5-12)17(27)22-14(19(29)30)6-7-15(25)26/h2-5,14,21,24H,6-10H2,1H3,(H,22,27)(H,25,26)(H,29,30)
InChIKeyJGZBRBCAGMQUAY-UHFFFAOYSA-N
MW449.42 g/mol
LogP-0.59
Rot. Bonds11

About 2-[[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoyl]amino]pentanedioic acid

2-[[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoyl]amino]pentanedioic acid (PubChem CID 168562186) has the molecular formula C20H23N3O9 and a molecular weight of 449.42 g/mol. Its IUPAC name is 2-[[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoyl]amino]pentanedioic acid
PubChem CID168562186
Molecular FormulaC20H23N3O9
Molecular Weight449.42 g/mol
Exact Mass449.14
IUPAC Name2-[[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoyl]amino]pentanedioic acid
SMILESCOC(=O)C1=C(Nc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C20H23N3O9/c1-32-20(31)13-10-23(8-9-24)18(28)16(13)21-12-4-2-11(3-5-12)17(27)22-14(19(29)30)6-7-15(25)26/h2-5,14,21,24H,6-10H2,1H3,(H,22,27)(H,25,26)(H,29,30)
InChIKeyJGZBRBCAGMQUAY-UHFFFAOYSA-N
XLogP-0.59
TPSA182.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 5-0.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoyl]amino]pentanedioic acid with MolForge

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Related Compounds

methyl 1-(2-hydroxyethyl)-4-[4-(2-hydroxyethylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563550
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpropanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563813
methyl 4-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564426
methyl 1-(2-hydroxyethyl)-4-[4-(2-methoxy-2-oxoethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564610
methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-trimethoxysilylanilino)-2H-pyrrole-3-carboxylate
CID 168563078
2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid
CID 168562371
methyl 4-[2-[(4-anilinophenyl)carbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565289
methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-prop-2-enoxyanilino)-2H-pyrrole-3-carboxylate
CID 168563884
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-propylsulfanylanilino)-2H-pyrrole-3-carboxylate
CID 168565175

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoyl]amino]pentanedioic acid (CID 168562186) is 2-[[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoyl]amino]pentanedioic acid is COC(=O)C1=C(Nc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)C(=O)N(CCO)C1.
What is the InChIKey of 2-[[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoyl]amino]pentanedioic acid?
The InChIKey is JGZBRBCAGMQUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O9/c1-32-20(31)13-10-23(8-9-24)18(28)16(13)21-12-4-2-11(3-5-12)17(27)22-14(19(29)30)6-7-15(25)26/h2-5,14,21,24H,6-10H2,1H3,(H,22,27)(H,25,26)(H,29,30).
What are the key properties of 2-[[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoyl]amino]pentanedioic acid?
2-[[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoyl]amino]pentanedioic acid has a molecular weight of 449.42 g/mol, XLogP of -0.59, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 168562186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).