4-[ethyl-[3-[[2-[[4-[2-(4-formylphenyl)ethyl]phenyl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]sulfanylamino]cyclohexane-1-carboxylic acid

C43H48N4O5S — CID 129269136

About 4-[ethyl-[3-[[2-[[4-[2-(4-formylphenyl)ethyl]phenyl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]sulfanylamino]cyclohexane-1-carboxylic acid

4-[ethyl-[3-[[2-[[4-[2-(4-formylphenyl)ethyl]phenyl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]sulfanylamino]cyclohexane-1-carboxylic acid (PubChem CID 129269136) has the molecular formula C43H48N4O5S and a molecular weight of 732.95 g/mol. Its IUPAC name is 4-[ethyl-[3-[[2-[[4-[2-(4-formylphenyl)ethyl]phenyl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]sulfanylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[ethyl-[3-[[2-[[4-[2-(4-formylphenyl)ethyl]phenyl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]sulfanylamino]cyclohexane-1-carboxylic acid
• PubChem CID: 129269136
• Molecular Formula: C43H48N4O5S
• Molecular Weight: 732.95 g/mol
• Exact Mass: 732.33
• IUPAC Name: 4-[ethyl-[3-[[2-[[4-[2-(4-formylphenyl)ethyl]phenyl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]sulfanylamino]cyclohexane-1-carboxylic acid
• SMILES: CCN(Sc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2ccc(CCc3ccc(C=O)cc3)cc2)c1)C1CCC(C(=O)O)CC1
• InChI: InChI=1S/C43H48N4O5S/c1-2-47(36-21-17-33(18-22-36)43(51)52)53-38-8-6-7-34(27-38)41(49)45-40-24-23-37(46-25-4-3-5-26-46)28-39(40)42(50)44-35-19-15-31(16-20-35)10-9-30-11-13-32(29-48)14-12-30/h6-8,11-16,19-20,23-24,27-29,33,36H,2-5,9-10,17-18,21-22,25-26H2,1H3,(H,44,50)(H,45,49)(H,51,52)
• InChIKey: SQISLSFETZGREV-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.95
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-[3-[[2-[[4-[2-(4-formylphenyl)ethyl]phenyl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]sulfanylamino]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[ethyl-[3-[[2-[[4-[2-(4-formylphenyl)ethyl]phenyl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]sulfanylamino]cyclohexane-1-carboxylic acid (CID 129269136) is 4-[ethyl-[3-[[2-[[4-[2-(4-formylphenyl)ethyl]phenyl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]sulfanylamino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[ethyl-[3-[[2-[[4-[2-(4-formylphenyl)ethyl]phenyl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]sulfanylamino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[ethyl-[3-[[2-[[4-[2-(4-formylphenyl)ethyl]phenyl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]sulfanylamino]cyclohexane-1-carboxylic acid is CCN(Sc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2ccc(CCc3ccc(C=O)cc3)cc2)c1)C1CCC(C(=O)O)CC1.

What is the InChIKey of 4-[ethyl-[3-[[2-[[4-[2-(4-formylphenyl)ethyl]phenyl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]sulfanylamino]cyclohexane-1-carboxylic acid?

The InChIKey is SQISLSFETZGREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N4O5S/c1-2-47(36-21-17-33(18-22-36)43(51)52)53-38-8-6-7-34(27-38)41(49)45-40-24-23-37(46-25-4-3-5-26-46)28-39(40)42(50)44-35-19-15-31(16-20-35)10-9-30-11-13-32(29-48)14-12-30/h6-8,11-16,19-20,23-24,27-29,33,36H,2-5,9-10,17-18,21-22,25-26H2,1H3,(H,44,50)(H,45,49)(H,51,52).

What are the key properties of 4-[ethyl-[3-[[2-[[4-[2-(4-formylphenyl)ethyl]phenyl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]sulfanylamino]cyclohexane-1-carboxylic acid?

4-[ethyl-[3-[[2-[[4-[2-(4-formylphenyl)ethyl]phenyl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]sulfanylamino]cyclohexane-1-carboxylic acid has a molecular weight of 732.95 g/mol, XLogP of 8.75, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[ethyl-[3-[[2-[[4-[2-(4-formylphenyl)ethyl]phenyl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]sulfanylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 129269136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).