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

C25H32N4O4 — CID 71156757

IUPAC4-[4-[(5-amino-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCC1(C)CC=C(c2cc(C3(O)CCC(C(=O)O)CC3)ccc2NC(=O)c2ncc(N)[nH]2)CC1
InChIInChI=1S/C25H32N4O4/c1-24(2)9-5-15(6-10-24)18-13-17(25(33)11-7-16(8-12-25)23(31)32)3-4-19(18)28-22(30)21-27-14-20(26)29-21/h3-5,13-14,16,33H,6-12,26H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)
InChIKeyUJLXPDZHRATHAN-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.30
Rot. Bonds5

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

4-[4-[(5-amino-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 71156757) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 4-[4-[(5-amino-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(5-amino-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID71156757
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name4-[4-[(5-amino-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCC1(C)CC=C(c2cc(C3(O)CCC(C(=O)O)CC3)ccc2NC(=O)c2ncc(N)[nH]2)CC1
InChIInChI=1S/C25H32N4O4/c1-24(2)9-5-15(6-10-24)18-13-17(25(33)11-7-16(8-12-25)23(31)32)3-4-19(18)28-22(30)21-27-14-20(26)29-21/h3-5,13-14,16,33H,6-12,26H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)
InChIKeyUJLXPDZHRATHAN-UHFFFAOYSA-N
XLogP4.30
TPSA141.33 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 4-[4-[(5-amino-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid with MolForge

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Related Compounds

CID 24758272
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CID 24826455
CID 24826455
CID 57666467
CID 57666467
CID 24826456
CID 24826456
CID 24826535
CID 24826535
CID 24874804
CID 24874804
CID 24875124
CID 24875124
CID 58994961
CID 58994961
CID 58994954
CID 58994954
CID 58994955
CID 58994955
CID 17747346
CID 17747346

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-amino-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[(5-amino-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 71156757) is 4-[4-[(5-amino-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(5-amino-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[(5-amino-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid is CC1(C)CC=C(c2cc(C3(O)CCC(C(=O)O)CC3)ccc2NC(=O)c2ncc(N)[nH]2)CC1.
What is the InChIKey of 4-[4-[(5-amino-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is UJLXPDZHRATHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-24(2)9-5-15(6-10-24)18-13-17(25(33)11-7-16(8-12-25)23(31)32)3-4-19(18)28-22(30)21-27-14-20(26)29-21/h3-5,13-14,16,33H,6-12,26H2,1-2H3,(H,27,29)(H,28,30)(H,31,32).
What are the key properties of 4-[4-[(5-amino-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[4-[(5-amino-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 452.56 g/mol, XLogP of 4.30, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-amino-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 71156757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).