3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid

C20H22N4O4 — CID 24874799

IUPAC3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid
SMILESNC(=O)c1cnc(C(=O)Nc2ccc(CCC(=O)O)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C20H22N4O4/c21-18(27)16-11-22-19(23-16)20(28)24-15-8-6-12(7-9-17(25)26)10-14(15)13-4-2-1-3-5-13/h4,6,8,10-11H,1-3,5,7,9H2,(H2,21,27)(H,22,23)(H,24,28)(H,25,26)
InChIKeyLUXRWROAGMQUNW-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.74
Rot. Bonds7

About 3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid

3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid (PubChem CID 24874799) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid
PubChem CID24874799
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid
SMILESNC(=O)c1cnc(C(=O)Nc2ccc(CCC(=O)O)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C20H22N4O4/c21-18(27)16-11-22-19(23-16)20(28)24-15-8-6-12(7-9-17(25)26)10-14(15)13-4-2-1-3-5-13/h4,6,8,10-11H,1-3,5,7,9H2,(H2,21,27)(H,22,23)(H,24,28)(H,25,26)
InChIKeyLUXRWROAGMQUNW-UHFFFAOYSA-N
XLogP2.74
TPSA138.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid with MolForge

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Related Compounds

3-[4-[[6-Cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoic acid
CID 58548211
4-[(4-cyano-1H-imidazole-2-carbonyl)-amino]-3-(4,4-dimethyl-cyclohex-1-enyl)-benzoic acid
CID 24758272
5-cyano-N-[4-(dimethylcarbamoyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
CID 24758273
4-Cyano-1H-imidazole-2-carboxylic acid [2-cyclohex-1-enyl-4-(2-hydroxy-2-methyl-propyl)-phenyl]-amide
CID 24759283
5-Cyano-1H-imidazole-2-carboxylic acid [2-cyclohex-1-enyl-4-(2-hydroxy-ethyl)-phenyl]-amide
CID 24759285
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-hydroxyethyl)phenyl]-1H-imidazole-2-carboxamide
CID 24759286
4-Cyano-1H-imidazole-2-carboxylic acid (4-carbamoyl-2-cyclohex-1-enyl-phenyl)-amide
CID 24759507
4-Cyano-1H-imidazole-2-carboxylic acid [4-carbamoyl-2-(4,4-dimethyl-cyclohex-1-enyl)-phenyl]-amide
CID 24759508
4-Cyano-1H-imidazole-2-carboxylic acid [4-(2-carbamoyl-ethyl)-2-cyclohex-1-enyl-phenyl]-amide
CID 24874762
3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid
CID 24874798
4-Cyano-1H-imidazole-2-carboxylic acid [4-(2-carbamoyl-ethyl)-2-(4,4-dimethyl-cyclohex-1-enyl)-phenyl]-amide
CID 24874800
(2S)-2-[[2-(3,5-dimethylphenyl)-4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylpentanoic acid
CID 44276567

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid (CID 24874799) is 3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid is NC(=O)c1cnc(C(=O)Nc2ccc(CCC(=O)O)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of 3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid?
The InChIKey is LUXRWROAGMQUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c21-18(27)16-11-22-19(23-16)20(28)24-15-8-6-12(7-9-17(25)26)10-14(15)13-4-2-1-3-5-13/h4,6,8,10-11H,1-3,5,7,9H2,(H2,21,27)(H,22,23)(H,24,28)(H,25,26).
What are the key properties of 3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid?
3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid has a molecular weight of 382.42 g/mol, XLogP of 2.74, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 24874799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).