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

C18H19Cl2N3O6 — CID 54691743

IUPAC2-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]acetic acid
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=C(O)C(=O)N(CCC(=O)NCC(=O)O)C1
InChIInChI=1S/C18H19Cl2N3O6/c1-22(8-10-2-3-12(19)13(20)6-10)17(28)11-9-23(18(29)16(11)27)5-4-14(24)21-7-15(25)26/h2-3,6,27H,4-5,7-9H2,1H3,(H,21,24)(H,25,26)
InChIKeySDFJJGVGQLXKNH-UHFFFAOYSA-N
MW444.27 g/mol
LogP1.20
Rot. Bonds8

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

2-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]acetic acid (PubChem CID 54691743) has the molecular formula C18H19Cl2N3O6 and a molecular weight of 444.27 g/mol. Its IUPAC name is 2-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]acetic acid
PubChem CID54691743
Molecular FormulaC18H19Cl2N3O6
Molecular Weight444.27 g/mol
Exact Mass443.07
IUPAC Name2-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]acetic acid
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=C(O)C(=O)N(CCC(=O)NCC(=O)O)C1
InChIInChI=1S/C18H19Cl2N3O6/c1-22(8-10-2-3-12(19)13(20)6-10)17(28)11-9-23(18(29)16(11)27)5-4-14(24)21-7-15(25)26/h2-3,6,27H,4-5,7-9H2,1H3,(H,21,24)(H,25,26)
InChIKeySDFJJGVGQLXKNH-UHFFFAOYSA-N
XLogP1.20
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.27
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-Hydroxy-1-methyl-5-oxo-2,5-dihydro-1h-pyrrole-3-carboxylic acid [3-(3,4-dichlorophenyl)-propyl]-amide
CID 54704622
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-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 89489281
2-cyclopropyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 89489291
2-(2-chlorophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 89489304
1-benzyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 89489363
N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 89489436
N-[2-(3,4-dichlorophenyl)ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 90302407
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(methanesulfonamido)-3-oxopropyl]-5-oxo-2H-pyrrole-3-carboxamide
CID 90315018
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-2H-pyrrole-3-carboxamide
CID 90315177
N-[3-(3,4-dichlorophenyl)propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide
CID 90342616
ethyl 1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 54737683

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]acetic acid?
The IUPAC name of 2-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]acetic acid (CID 54691743) is 2-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]acetic acid.
What is the SMILES notation for 2-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]acetic acid?
The canonical SMILES for 2-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]acetic acid is CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=C(O)C(=O)N(CCC(=O)NCC(=O)O)C1.
What is the InChIKey of 2-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]acetic acid?
The InChIKey is SDFJJGVGQLXKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O6/c1-22(8-10-2-3-12(19)13(20)6-10)17(28)11-9-23(18(29)16(11)27)5-4-14(24)21-7-15(25)26/h2-3,6,27H,4-5,7-9H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 2-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]acetic acid?
2-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]acetic acid has a molecular weight of 444.27 g/mol, XLogP of 1.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]acetic acid is sourced from PubChem (CID 54691743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).