2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid

C21H22N4O4 — CID 24875124

IUPAC2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid
SMILESCC1(C)CC=C(c2cc(C(O)C(=O)O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C21H22N4O4/c1-21(2)7-5-12(6-8-21)15-9-13(17(26)20(28)29)3-4-16(15)25-19(27)18-23-11-14(10-22)24-18/h3-5,9,11,17,26H,6-8H2,1-2H3,(H,23,24)(H,25,27)(H,28,29)
InChIKeyGEOPFJKBDKWBHT-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.25
Rot. Bonds5

About 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid

2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid (PubChem CID 24875124) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid
PubChem CID24875124
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid
SMILESCC1(C)CC=C(c2cc(C(O)C(=O)O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C21H22N4O4/c1-21(2)7-5-12(6-8-21)15-9-13(17(26)20(28)29)3-4-16(15)25-19(27)18-23-11-14(10-22)24-18/h3-5,9,11,17,26H,6-8H2,1-2H3,(H,23,24)(H,25,27)(H,28,29)
InChIKeyGEOPFJKBDKWBHT-UHFFFAOYSA-N
XLogP3.25
TPSA139.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid (CID 24875124) is 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid is CC1(C)CC=C(c2cc(C(O)C(=O)O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid?
The InChIKey is GEOPFJKBDKWBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-21(2)7-5-12(6-8-21)15-9-13(17(26)20(28)29)3-4-16(15)25-19(27)18-23-11-14(10-22)24-18/h3-5,9,11,17,26H,6-8H2,1-2H3,(H,23,24)(H,25,27)(H,28,29).
What are the key properties of 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid?
2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid has a molecular weight of 394.43 g/mol, XLogP of 3.25, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 24875124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).