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

C63H74N10O9 — CID 91088479

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;3-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propanoic acid
SMILESCC(=O)c1cnc(C(=O)Nc2ccc(CCC(=O)O)cc2C2=CCCCC2)[nH]1.Cc1cnc(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.C20H23N3O3/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;1-13-12-21-19(22-13)20(26)23-17-9-7-14(8-10-18(24)25)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);5,7,9,11-12H,2-4,6,8,10H2,1H3,(H,21,22)(H,23,26)(H,24,25)
InChIKeyGVWCDGVDRSNING-UHFFFAOYSA-N
MW1115.35 g/mol
LogP11.77
Rot. Bonds19

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

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-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propanoic acid (PubChem CID 91088479) has the molecular formula C63H74N10O9 and a molecular weight of 1115.35 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;3-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propanoic acid.

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;3-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propanoic acid
PubChem CID91088479
Molecular FormulaC63H74N10O9
Molecular Weight1115.35 g/mol
Exact Mass1114.56
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;3-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propanoic acid
SMILESCC(=O)c1cnc(C(=O)Nc2ccc(CCC(=O)O)cc2C2=CCCCC2)[nH]1.Cc1cnc(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.C20H23N3O3/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;1-13-12-21-19(22-13)20(26)23-17-9-7-14(8-10-18(24)25)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);5,7,9,11-12H,2-4,6,8,10H2,1H3,(H,21,22)(H,23,26)(H,24,25)
InChIKeyGVWCDGVDRSNING-UHFFFAOYSA-N
XLogP11.77
TPSA308.10 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.35
LogP ≤ 511.77
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

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

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Related Compounds

3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid
CID 24874799
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-[3-fluoro-4-[[2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid
CID 154685890
3-[4-[(5-acetyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;[3-acetyloxy-2-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propyl] acetate;N-[4-(3-amino-3-oxopropyl)-2-(cyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[4-(3-amino-3-oxopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1,3-dihydroxypropan-2-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;3-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 157121531
4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid
CID 58993774
3-[4-[(5-acetyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid
CID 58994447
3-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propanoic acid
CID 58994514
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxycyclopentyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 90685194
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
2-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-2-methylpropanoic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-thiomorpholin-4-ylpropan-2-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
CID 91401417
3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid
CID 158889547

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;3-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propanoic acid?
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;3-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propanoic acid (CID 91088479) 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;3-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]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;N-[4-(3-amino-3-oxopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;3-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propanoic acid?
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;3-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propanoic acid is CC(=O)c1cnc(C(=O)Nc2ccc(CCC(=O)O)cc2C2=CCCCC2)[nH]1.Cc1cnc(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;3-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is GVWCDGVDRSNING-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2.C21H23N3O4.C20H23N3O3/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;1-13-12-21-19(22-13)20(26)23-17-9-7-14(8-10-18(24)25)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);5,7,9,11-12H,2-4,6,8,10H2,1H3,(H,21,22)(H,23,26)(H,24,25).
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-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propanoic acid?
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-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 1115.35 g/mol, XLogP of 11.77, 19 rotatable bonds, 9 hydrogen bond donors, and 10 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;3-[3-(cyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 91088479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).