4-amino-2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-oxobutanoic acid

C17H17Cl2N3O6 — CID 54691760

IUPAC4-amino-2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-oxobutanoic acid
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=C(O)C(=O)N(C(CC(N)=O)C(=O)O)C1
InChIInChI=1S/C17H17Cl2N3O6/c1-21(6-8-2-3-10(18)11(19)4-8)15(25)9-7-22(16(26)14(9)24)12(17(27)28)5-13(20)23/h2-4,12,24H,5-7H2,1H3,(H2,20,23)(H,27,28)
InChIKeyXPMSRKUKXLKUGI-UHFFFAOYSA-N
MW430.24 g/mol
LogP0.93
Rot. Bonds7

About 4-amino-2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-oxobutanoic acid

4-amino-2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-oxobutanoic acid (PubChem CID 54691760) has the molecular formula C17H17Cl2N3O6 and a molecular weight of 430.24 g/mol. Its IUPAC name is 4-amino-2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-oxobutanoic acid
PubChem CID54691760
Molecular FormulaC17H17Cl2N3O6
Molecular Weight430.24 g/mol
Exact Mass429.05
IUPAC Name4-amino-2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-oxobutanoic acid
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=C(O)C(=O)N(C(CC(N)=O)C(=O)O)C1
InChIInChI=1S/C17H17Cl2N3O6/c1-21(6-8-2-3-10(18)11(19)4-8)15(25)9-7-22(16(26)14(9)24)12(17(27)28)5-13(20)23/h2-4,12,24H,5-7H2,1H3,(H2,20,23)(H,27,28)
InChIKeyXPMSRKUKXLKUGI-UHFFFAOYSA-N
XLogP0.93
TPSA141.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.24
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-(3,4-dichlorophenyl)butan-2-yl)-1-ethyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxamide
CID 86728184
N-[(3,4-dichlorophenyl)methyl]-2-(4-ethyl-6,6-dimethyl-2-oxomorpholin-3-yl)acetamide
CID 53245045
N-[3-(3,4-dichlorophenyl)-1-phenylpropyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 89489370
N-[4-(3,4-dichlorophenyl)butan-2-yl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 89489419
4-[3-[(3,4-dichlorophenyl)methyl-methyl-carbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid
CID 54691713
3-[3-[3-[(3,4-dichlorophenyl)methyl-methyl-carbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]propanoic acid
CID 54691726
2-[3-[(3,4-dichlorophenyl)methyl-methyl-carbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid
CID 54691730
7-[3-[(3,4-dichlorophenyl)methyl-methyl-carbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]heptanoic acid
CID 54691738
2-[3-[3-[(3,4-dichlorophenyl)methyl-methyl-carbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]acetic acid
CID 54691743
3-[3-[(3,4-dichlorophenyl)methyl-methyl-carbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid
CID 54691746
2-[3-[[2-[[2-[3-[(3,4-dichlorophenyl)methyl-methyl-carbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetyl]amino]acetyl]amino]propanoylamino]acetic acid
CID 54691771
1-cyclopropyl-N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 54698193

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-oxobutanoic acid (CID 54691760) is 4-amino-2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-oxobutanoic acid is CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=C(O)C(=O)N(C(CC(N)=O)C(=O)O)C1.
What is the InChIKey of 4-amino-2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-oxobutanoic acid?
The InChIKey is XPMSRKUKXLKUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O6/c1-21(6-8-2-3-10(18)11(19)4-8)15(25)9-7-22(16(26)14(9)24)12(17(27)28)5-13(20)23/h2-4,12,24H,5-7H2,1H3,(H2,20,23)(H,27,28).
What are the key properties of 4-amino-2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-oxobutanoic acid?
4-amino-2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-oxobutanoic acid has a molecular weight of 430.24 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 54691760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).