3-[[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)-(3-pyrrol-1-ylphenyl)carbamoyl]amino]propanoic acid

C21H22N4O5 — CID 175004667

IUPAC3-[[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)-(3-pyrrol-1-ylphenyl)carbamoyl]amino]propanoic acid
SMILESCC1=CN(C)C(=O)C(N(C(=O)NCCC(=O)O)c2cccc(-n3cccc3)c2)C1=O
InChIInChI=1S/C21H22N4O5/c1-14-13-23(2)20(29)18(19(14)28)25(21(30)22-9-8-17(26)27)16-7-5-6-15(12-16)24-10-3-4-11-24/h3-7,10-13,18H,8-9H2,1-2H3,(H,22,30)(H,26,27)
InChIKeyPAFKPHOHQOQNTO-UHFFFAOYSA-N
MW410.43 g/mol
LogP1.78
Rot. Bonds6

About 3-[[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)-(3-pyrrol-1-ylphenyl)carbamoyl]amino]propanoic acid

3-[[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)-(3-pyrrol-1-ylphenyl)carbamoyl]amino]propanoic acid (PubChem CID 175004667) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 3-[[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)-(3-pyrrol-1-ylphenyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)-(3-pyrrol-1-ylphenyl)carbamoyl]amino]propanoic acid
PubChem CID175004667
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name3-[[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)-(3-pyrrol-1-ylphenyl)carbamoyl]amino]propanoic acid
SMILESCC1=CN(C)C(=O)C(N(C(=O)NCCC(=O)O)c2cccc(-n3cccc3)c2)C1=O
InChIInChI=1S/C21H22N4O5/c1-14-13-23(2)20(29)18(19(14)28)25(21(30)22-9-8-17(26)27)16-7-5-6-15(12-16)24-10-3-4-11-24/h3-7,10-13,18H,8-9H2,1-2H3,(H,22,30)(H,26,27)
InChIKeyPAFKPHOHQOQNTO-UHFFFAOYSA-N
XLogP1.78
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)-(3-pyrrol-1-ylphenyl)carbamoyl]amino]propanoic acid with MolForge

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Related Compounds

sodium 3-[[[3-(4-acetylphenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate
CID 175562782
sodium 3-[[[3-(2-chlorophenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate
CID 175562722
3-[[[4-(2,6-dimethylphenyl)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
CID 175002153
3-[[[3-(3-chlorophenyl)-4-methylphenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
CID 175002849
3-[[[3-(6-methoxy-3-pyridinyl)phenyl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid
CID 175005524
3-[[[3-(2,4-difluorophenyl)phenyl]-[(6S)-4-methyl-5,7-dioxothieno[3,2-b]pyridin-6-yl]carbamoyl]amino]propanoic acid
CID 175006248
3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-ethyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
CID 175004688
3-[[[5-(3-methoxyphenyl)thiophen-2-yl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid
CID 175004843
3-[[[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
CID 175562795
3-[[methyl-[(2-phenyltriazol-4-yl)methyl]carbamoyl]amino]propanoic acid
CID 122017669
sodium 3-[[[3-(2-chlorophenoxy)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoate
CID 175492561
3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-methyl-4-oxo-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-3-yl]carbamoyl]amino]propanoic acid
CID 175002474

Frequently Asked Questions

What is the IUPAC name of 3-[[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)-(3-pyrrol-1-ylphenyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)-(3-pyrrol-1-ylphenyl)carbamoyl]amino]propanoic acid (CID 175004667) is 3-[[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)-(3-pyrrol-1-ylphenyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)-(3-pyrrol-1-ylphenyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)-(3-pyrrol-1-ylphenyl)carbamoyl]amino]propanoic acid is CC1=CN(C)C(=O)C(N(C(=O)NCCC(=O)O)c2cccc(-n3cccc3)c2)C1=O.
What is the InChIKey of 3-[[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)-(3-pyrrol-1-ylphenyl)carbamoyl]amino]propanoic acid?
The InChIKey is PAFKPHOHQOQNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-14-13-23(2)20(29)18(19(14)28)25(21(30)22-9-8-17(26)27)16-7-5-6-15(12-16)24-10-3-4-11-24/h3-7,10-13,18H,8-9H2,1-2H3,(H,22,30)(H,26,27).
What are the key properties of 3-[[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)-(3-pyrrol-1-ylphenyl)carbamoyl]amino]propanoic acid?
3-[[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)-(3-pyrrol-1-ylphenyl)carbamoyl]amino]propanoic acid has a molecular weight of 410.43 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)-(3-pyrrol-1-ylphenyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 175004667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).