3-[4-[(5-acetyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;N-[4-(3-amino-3-oxopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide

C43H51N7O6 — CID 91040546

IUPAC3-[4-[(5-acetyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;N-[4-(3-amino-3-oxopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCC(=O)c1cnc(C(=O)Nc2ccc(CCC(=O)O)cc2C2=CCCCC2)[nH]1.Cc1cnc(C(=O)Nc2ccc(CCC(N)=O)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C22H28N4O2.C21H23N3O4/c1-14-13-24-20(25-14)21(28)26-18-6-4-15(5-7-19(23)27)12-17(18)16-8-10-22(2,3)11-9-16;1-13(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/h4,6,8,12-13H,5,7,9-11H2,1-3H3,(H2,23,27)(H,24,25)(H,26,28);5,7,9,11-12H,2-4,6,8,10H2,1H3,(H,22,23)(H,24,28)(H,26,27)
InChIKeyRDZKELHXQHZMPL-UHFFFAOYSA-N
MW761.92 g/mol
LogP7.82
Rot. Bonds13

About 3-[4-[(5-acetyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;N-[4-(3-amino-3-oxopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide

3-[4-[(5-acetyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;N-[4-(3-amino-3-oxopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide (PubChem CID 91040546) has the molecular formula C43H51N7O6 and a molecular weight of 761.92 g/mol. Its IUPAC name is 3-[4-[(5-acetyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;N-[4-(3-amino-3-oxopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name3-[4-[(5-acetyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;N-[4-(3-amino-3-oxopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
PubChem CID91040546
Molecular FormulaC43H51N7O6
Molecular Weight761.92 g/mol
Exact Mass761.39
IUPAC Name3-[4-[(5-acetyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;N-[4-(3-amino-3-oxopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCC(=O)c1cnc(C(=O)Nc2ccc(CCC(=O)O)cc2C2=CCCCC2)[nH]1.Cc1cnc(C(=O)Nc2ccc(CCC(N)=O)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C22H28N4O2.C21H23N3O4/c1-14-13-24-20(25-14)21(28)26-18-6-4-15(5-7-19(23)27)12-17(18)16-8-10-22(2,3)11-9-16;1-13(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/h4,6,8,12-13H,5,7,9-11H2,1-3H3,(H2,23,27)(H,24,25)(H,26,28);5,7,9,11-12H,2-4,6,8,10H2,1H3,(H,22,23)(H,24,28)(H,26,27)
InChIKeyRDZKELHXQHZMPL-UHFFFAOYSA-N
XLogP7.82
TPSA213.02 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.92
LogP ≤ 57.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 3-[4-[(5-acetyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;N-[4-(3-amino-3-oxopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide with MolForge

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Related Compounds

3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid
CID 24874798
3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid
CID 24874799
2-{4-[(4-Cyano-1H-imidazole-2-carbonyl)-amino]-3-cyclohex-1-enyl-phenyl}-2-methyl-propionic acid
CID 24874804
General Procedure for Preparation of 3-(4-(5'-(4-fluorophenyl)-3'-isopropyl-1H,3'H-[2,4'-biimidazole]-4-carboxamido)phenyl)propanoic acid
CID 164938172
5-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]pentanoic acid
CID 164938198
3-[4-[[2-[5-(4-chlorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid
CID 164938185
4-(4-fluorophenyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxylic acid
CID 58259703
3-[3-fluoro-4-[[2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid
CID 154685890
3-[4-[[2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-1H-imidazole-5-carbonyl]amino]-3-fluorophenyl]propanoic acid
CID 155068998
(2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate
CID 164938160
methyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate
CID 164938163
ethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate
CID 166498730

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;N-[4-(3-amino-3-oxopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The IUPAC name of 3-[4-[(5-acetyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;N-[4-(3-amino-3-oxopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide (CID 91040546) is 3-[4-[(5-acetyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;N-[4-(3-amino-3-oxopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for 3-[4-[(5-acetyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;N-[4-(3-amino-3-oxopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The canonical SMILES for 3-[4-[(5-acetyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;N-[4-(3-amino-3-oxopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide is CC(=O)c1cnc(C(=O)Nc2ccc(CCC(=O)O)cc2C2=CCCCC2)[nH]1.Cc1cnc(C(=O)Nc2ccc(CCC(N)=O)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of 3-[4-[(5-acetyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;N-[4-(3-amino-3-oxopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The InChIKey is RDZKELHXQHZMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2.C21H23N3O4/c1-14-13-24-20(25-14)21(28)26-18-6-4-15(5-7-19(23)27)12-17(18)16-8-10-22(2,3)11-9-16;1-13(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/h4,6,8,12-13H,5,7,9-11H2,1-3H3,(H2,23,27)(H,24,25)(H,26,28);5,7,9,11-12H,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;N-[4-(3-amino-3-oxopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
3-[4-[(5-acetyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;N-[4-(3-amino-3-oxopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide has a molecular weight of 761.92 g/mol, XLogP of 7.82, 13 rotatable bonds, 6 hydrogen bond donors, and 7 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;N-[4-(3-amino-3-oxopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 91040546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).