1-[2-[[(Z)-2-[4-[4-[2-[1-[(1-carboxycyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2-(methylideneamino)ethenyl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid

C41H52N6O6 — CID 134570798

About 1-[2-[[(Z)-2-[4-[4-[2-[1-[(1-carboxycyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2-(methylideneamino)ethenyl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid

1-[2-[[(Z)-2-[4-[4-[2-[1-[(1-carboxycyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2-(methylideneamino)ethenyl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 134570798) has the molecular formula C41H52N6O6 and a molecular weight of 724.90 g/mol. Its IUPAC name is 1-[2-[[(Z)-2-[4-[4-[2-[1-[(1-carboxycyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2-(methylideneamino)ethenyl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[(Z)-2-[4-[4-[2-[1-[(1-carboxycyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2-(methylideneamino)ethenyl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid
• PubChem CID: 134570798
• Molecular Formula: C41H52N6O6
• Molecular Weight: 724.90 g/mol
• Exact Mass: 724.39
• IUPAC Name: 1-[2-[[(Z)-2-[4-[4-[2-[1-[(1-carboxycyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2-(methylideneamino)ethenyl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid
• SMILES: C=N/C(=C\NCCNC(=O)C1(C(=O)O)CCCCC1)c1ccc(-c2ccc(-c3cnc(C(NC(=O)C4(C(=O)O)CCCCC4)C(C)(C)C)[nH]3)cc2)cc1
• InChI: InChI=1S/C41H52N6O6/c1-39(2,3)33(47-36(49)41(38(52)53)21-9-6-10-22-41)34-45-26-32(46-34)30-17-13-28(14-18-30)27-11-15-29(16-12-27)31(42-4)25-43-23-24-44-35(48)40(37(50)51)19-7-5-8-20-40/h11-18,25-26,33,43H,4-10,19-24H2,1-3H3,(H,44,48)(H,45,46)(H,47,49)(H,50,51)(H,52,53)/b31-25-
• InChIKey: HNBQAFCAHYUFSH-GDWJVWIDSA-N
• XLogP: 6.72
• TPSA: 185.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.90
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(Z)-2-[4-[4-[2-[1-[(1-carboxycyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2-(methylideneamino)ethenyl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-[2-[[(Z)-2-[4-[4-[2-[1-[(1-carboxycyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2-(methylideneamino)ethenyl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 134570798) is 1-[2-[[(Z)-2-[4-[4-[2-[1-[(1-carboxycyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2-(methylideneamino)ethenyl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[2-[[(Z)-2-[4-[4-[2-[1-[(1-carboxycyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2-(methylideneamino)ethenyl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[2-[[(Z)-2-[4-[4-[2-[1-[(1-carboxycyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2-(methylideneamino)ethenyl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid is C=N/C(=C\NCCNC(=O)C1(C(=O)O)CCCCC1)c1ccc(-c2ccc(-c3cnc(C(NC(=O)C4(C(=O)O)CCCCC4)C(C)(C)C)[nH]3)cc2)cc1.

What is the InChIKey of 1-[2-[[(Z)-2-[4-[4-[2-[1-[(1-carboxycyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2-(methylideneamino)ethenyl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid?

The InChIKey is HNBQAFCAHYUFSH-GDWJVWIDSA-N. The full InChI is InChI=1S/C41H52N6O6/c1-39(2,3)33(47-36(49)41(38(52)53)21-9-6-10-22-41)34-45-26-32(46-34)30-17-13-28(14-18-30)27-11-15-29(16-12-27)31(42-4)25-43-23-24-44-35(48)40(37(50)51)19-7-5-8-20-40/h11-18,25-26,33,43H,4-10,19-24H2,1-3H3,(H,44,48)(H,45,46)(H,47,49)(H,50,51)(H,52,53)/b31-25-.

What are the key properties of 1-[2-[[(Z)-2-[4-[4-[2-[1-[(1-carboxycyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2-(methylideneamino)ethenyl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid?

1-[2-[[(Z)-2-[4-[4-[2-[1-[(1-carboxycyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2-(methylideneamino)ethenyl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 724.90 g/mol, XLogP of 6.72, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(Z)-2-[4-[4-[2-[1-[(1-carboxycyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2-(methylideneamino)ethenyl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 134570798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).