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

C21H23N3O4 — CID 58994447

IUPAC3-[4-[(5-acetyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid
SMILESCC(=O)c1cnc(C(=O)Nc2ccc(CCC(=O)O)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C21H23N3O4/c1-13(25)18-12-22-20(23-18)21(28)24-17-9-7-14(8-10-19(26)27)11-16(17)15-5-3-2-4-6-15/h5,7,9,11-12H,2-4,6,8,10H2,1H3,(H,22,23)(H,24,28)(H,26,27)
InChIKeyXMCGRQCPHZNNOG-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.84
Rot. Bonds7

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

3-[4-[(5-acetyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid (PubChem CID 58994447) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[4-[(5-acetyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(5-acetyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid
PubChem CID58994447
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name3-[4-[(5-acetyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid
SMILESCC(=O)c1cnc(C(=O)Nc2ccc(CCC(=O)O)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C21H23N3O4/c1-13(25)18-12-22-20(23-18)21(28)24-17-9-7-14(8-10-19(26)27)11-16(17)15-5-3-2-4-6-15/h5,7,9,11-12H,2-4,6,8,10H2,1H3,(H,22,23)(H,24,28)(H,26,27)
InChIKeyXMCGRQCPHZNNOG-UHFFFAOYSA-N
XLogP3.84
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-acetyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[(5-acetyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid (CID 58994447) is 3-[4-[(5-acetyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(5-acetyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(5-acetyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid is CC(=O)c1cnc(C(=O)Nc2ccc(CCC(=O)O)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of 3-[4-[(5-acetyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid?
The InChIKey is XMCGRQCPHZNNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-13(25)18-12-22-20(23-18)21(28)24-17-9-7-14(8-10-19(26)27)11-16(17)15-5-3-2-4-6-15/h5,7,9,11-12H,2-4,6,8,10H2,1H3,(H,22,23)(H,24,28)(H,26,27).
What are the key properties of 3-[4-[(5-acetyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid?
3-[4-[(5-acetyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid has a molecular weight of 381.43 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-acetyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 58994447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).