2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]butanedioic acid

C19H23N3O6 — CID 108791082

IUPAC2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)C1CC(=O)N(c2ccc(N3CCCC3)cc2)C1)C(=O)O
InChIInChI=1S/C19H23N3O6/c23-16-9-12(18(26)20-15(19(27)28)10-17(24)25)11-22(16)14-5-3-13(4-6-14)21-7-1-2-8-21/h3-6,12,15H,1-2,7-11H2,(H,20,26)(H,24,25)(H,27,28)
InChIKeySNCNNKIEHRCCJI-UHFFFAOYSA-N
MW389.41 g/mol
LogP0.68
Rot. Bonds7

About 2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]butanedioic acid

2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]butanedioic acid (PubChem CID 108791082) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is 2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]butanedioic acid
PubChem CID108791082
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC Name2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)C1CC(=O)N(c2ccc(N3CCCC3)cc2)C1)C(=O)O
InChIInChI=1S/C19H23N3O6/c23-16-9-12(18(26)20-15(19(27)28)10-17(24)25)11-22(16)14-5-3-13(4-6-14)21-7-1-2-8-21/h3-6,12,15H,1-2,7-11H2,(H,20,26)(H,24,25)(H,27,28)
InChIKeySNCNNKIEHRCCJI-UHFFFAOYSA-N
XLogP0.68
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 108803627
2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 108791060
2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-hydroxypropanoic acid
CID 108800085
5-oxo-1-phenyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 46422723
N-(3-hydroxypropyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108803695
N-cycloheptyl-5-oxo-1-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113189874
N-cyclododecyl-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108791094
2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-ethylsulfonylbutanoic acid
CID 108800173
N-(2-hydroxyphenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108803681
1-(4-chlorophenyl)-5-oxo-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113187469
5-oxo-N-(2-phenylsulfanylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108791087
4-(piperidine-1-carbonyl)-1-(4-piperidin-1-ylphenyl)pyrrolidin-2-one
CID 113189848

Frequently Asked Questions

What is the IUPAC name of 2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]butanedioic acid?
The IUPAC name of 2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]butanedioic acid (CID 108791082) is 2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]butanedioic acid?
The canonical SMILES for 2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]butanedioic acid is O=C(O)CC(NC(=O)C1CC(=O)N(c2ccc(N3CCCC3)cc2)C1)C(=O)O.
What is the InChIKey of 2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]butanedioic acid?
The InChIKey is SNCNNKIEHRCCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6/c23-16-9-12(18(26)20-15(19(27)28)10-17(24)25)11-22(16)14-5-3-13(4-6-14)21-7-1-2-8-21/h3-6,12,15H,1-2,7-11H2,(H,20,26)(H,24,25)(H,27,28).
What are the key properties of 2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]butanedioic acid?
2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]butanedioic acid has a molecular weight of 389.41 g/mol, XLogP of 0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 108791082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).