2-[3-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid

C20H24ClN3O5 — CID 167982774

IUPAC2-[3-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1CCC(NC(=O)C2CCN(c3cccc(Cl)c3)C2=O)C1=O
InChIInChI=1S/C20H24ClN3O5/c1-11(2)16(20(28)29)24-9-7-15(19(24)27)22-17(25)14-6-8-23(18(14)26)13-5-3-4-12(21)10-13/h3-5,10-11,14-16H,6-9H2,1-2H3,(H,22,25)(H,28,29)
InChIKeyLZOGDUSCUCTJFR-UHFFFAOYSA-N
MW421.88 g/mol
LogP1.52
Rot. Bonds6

About 2-[3-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid

2-[3-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid (PubChem CID 167982774) has the molecular formula C20H24ClN3O5 and a molecular weight of 421.88 g/mol. Its IUPAC name is 2-[3-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid
PubChem CID167982774
Molecular FormulaC20H24ClN3O5
Molecular Weight421.88 g/mol
Exact Mass421.14
IUPAC Name2-[3-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1CCC(NC(=O)C2CCN(c3cccc(Cl)c3)C2=O)C1=O
InChIInChI=1S/C20H24ClN3O5/c1-11(2)16(20(28)29)24-9-7-15(19(24)27)22-17(25)14-6-8-23(18(14)26)13-5-3-4-12(21)10-13/h3-5,10-11,14-16H,6-9H2,1-2H3,(H,22,25)(H,28,29)
InChIKeyLZOGDUSCUCTJFR-UHFFFAOYSA-N
XLogP1.52
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminobutyl)-1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119497270
4-amino-N-[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]pentanamide;hydrochloride
CID 120563803
3-amino-N-[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]butanamide
CID 119814144
1-(3-chlorophenyl)-N-(4-hydroxycyclohexyl)-2-oxopyrrolidine-3-carboxamide
CID 111462855
(2S)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid
CID 120614725
1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 4122939
2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 120551475
N-(2-chlorophenyl)-1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 46062412
(2S)-2-amino-N-[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-4-methylsulfanylbutanamide
CID 119341058
3-[[(3R)-1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 125151475
3-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120551477
3-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]-2-methylpropanoic acid
CID 122111716

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[3-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid (CID 167982774) is 2-[3-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)N1CCC(NC(=O)C2CCN(c3cccc(Cl)c3)C2=O)C1=O.
What is the InChIKey of 2-[3-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid?
The InChIKey is LZOGDUSCUCTJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O5/c1-11(2)16(20(28)29)24-9-7-15(19(24)27)22-17(25)14-6-8-23(18(14)26)13-5-3-4-12(21)10-13/h3-5,10-11,14-16H,6-9H2,1-2H3,(H,22,25)(H,28,29).
What are the key properties of 2-[3-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid?
2-[3-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid has a molecular weight of 421.88 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 167982774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).