1-[2-[[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoyl]piperidine-4-carboxylic acid

C22H29N3O7 — CID 4908740

IUPAC1-[2-[[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(N2CC(C(=O)NC(C)C(=O)N3CCC(C(=O)O)CC3)CC2=O)c(OC)c1
InChIInChI=1S/C22H29N3O7/c1-13(21(28)24-8-6-14(7-9-24)22(29)30)23-20(27)15-10-19(26)25(12-15)17-5-4-16(31-2)11-18(17)32-3/h4-5,11,13-15H,6-10,12H2,1-3H3,(H,23,27)(H,29,30)
InChIKeyQZTMAXNCRGHDNI-UHFFFAOYSA-N
MW447.49 g/mol
LogP0.88
Rot. Bonds7

About 1-[2-[[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoyl]piperidine-4-carboxylic acid

1-[2-[[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoyl]piperidine-4-carboxylic acid (PubChem CID 4908740) has the molecular formula C22H29N3O7 and a molecular weight of 447.49 g/mol. Its IUPAC name is 1-[2-[[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoyl]piperidine-4-carboxylic acid
PubChem CID4908740
Molecular FormulaC22H29N3O7
Molecular Weight447.49 g/mol
Exact Mass447.20
IUPAC Name1-[2-[[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(N2CC(C(=O)NC(C)C(=O)N3CCC(C(=O)O)CC3)CC2=O)c(OC)c1
InChIInChI=1S/C22H29N3O7/c1-13(21(28)24-8-6-14(7-9-24)22(29)30)23-20(27)15-10-19(26)25(12-15)17-5-4-16(31-2)11-18(17)32-3/h4-5,11,13-15H,6-10,12H2,1-3H3,(H,23,27)(H,29,30)
InChIKeyQZTMAXNCRGHDNI-UHFFFAOYSA-N
XLogP0.88
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid
CID 120689383
2-cyclopropyl-2-[[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid
CID 120686705
1-(2,4-dimethoxyphenyl)-5-oxo-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide
CID 4900418
(3S)-N-benzhydryl-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40965651
(3R)-1-(2,4-dimethoxyphenyl)-N-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9351694
(3S)-1-(2,4-dimethoxyphenyl)-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9268410
(3R)-1-(2,4-dimethoxyphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 40720280
1-(2,4-dimethoxyphenyl)-N-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 4871430
(3S)-N-[(1R)-1-cyclopropylethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 30838843
1-(2,4-dimethoxyphenyl)-N-[2-(methylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119500040
1-(2,4-dimethoxyphenyl)-N-[2,6-di(propan-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 112762981
1-(2,4-dimethoxyphenyl)-N-[(2R)-2-(ethylamino)propyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120651750

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoyl]piperidine-4-carboxylic acid (CID 4908740) is 1-[2-[[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoyl]piperidine-4-carboxylic acid is COc1ccc(N2CC(C(=O)NC(C)C(=O)N3CCC(C(=O)O)CC3)CC2=O)c(OC)c1.
What is the InChIKey of 1-[2-[[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoyl]piperidine-4-carboxylic acid?
The InChIKey is QZTMAXNCRGHDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O7/c1-13(21(28)24-8-6-14(7-9-24)22(29)30)23-20(27)15-10-19(26)25(12-15)17-5-4-16(31-2)11-18(17)32-3/h4-5,11,13-15H,6-10,12H2,1-3H3,(H,23,27)(H,29,30).
What are the key properties of 1-[2-[[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoyl]piperidine-4-carboxylic acid?
1-[2-[[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoyl]piperidine-4-carboxylic acid has a molecular weight of 447.49 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4908740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).