4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid;4-hydroxycyclohexane-1-carboxylic acid

C43H50N4O7S — CID 145051531

About 4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid;4-hydroxycyclohexane-1-carboxylic acid

4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid;4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 145051531) has the molecular formula C43H50N4O7S and a molecular weight of 766.96 g/mol. Its IUPAC name is 4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid;4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid;4-hydroxycyclohexane-1-carboxylic acid
• PubChem CID: 145051531
• Molecular Formula: C43H50N4O7S
• Molecular Weight: 766.96 g/mol
• Exact Mass: 766.34
• IUPAC Name: 4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid;4-hydroxycyclohexane-1-carboxylic acid
• SMILES: CCNSc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2ccc(CCc3ccc(C(=O)O)cc3)cc2)c1.O=C(O)C1CCC(O)CC1
• InChI: InChI=1S/C36H38N4O4S.C7H12O3/c1-2-37-45-31-8-6-7-28(23-31)34(41)39-33-20-19-30(40-21-4-3-5-22-40)24-32(33)35(42)38-29-17-13-26(14-18-29)10-9-25-11-15-27(16-12-25)36(43)44;8-6-3-1-5(2-4-6)7(9)10/h6-8,11-20,23-24,37H,2-5,9-10,21-22H2,1H3,(H,38,42)(H,39,41)(H,43,44);5-6,8H,1-4H2,(H,9,10)
• InChIKey: MEMLMBFOHVETKO-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 168.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.96
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid;4-hydroxycyclohexane-1-carboxylic acid?

The IUPAC name of 4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid;4-hydroxycyclohexane-1-carboxylic acid (CID 145051531) is 4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid;4-hydroxycyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid;4-hydroxycyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid;4-hydroxycyclohexane-1-carboxylic acid is CCNSc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2ccc(CCc3ccc(C(=O)O)cc3)cc2)c1.O=C(O)C1CCC(O)CC1.

What is the InChIKey of 4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid;4-hydroxycyclohexane-1-carboxylic acid?

The InChIKey is MEMLMBFOHVETKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O4S.C7H12O3/c1-2-37-45-31-8-6-7-28(23-31)34(41)39-33-20-19-30(40-21-4-3-5-22-40)24-32(33)35(42)38-29-17-13-26(14-18-29)10-9-25-11-15-27(16-12-25)36(43)44;8-6-3-1-5(2-4-6)7(9)10/h6-8,11-20,23-24,37H,2-5,9-10,21-22H2,1H3,(H,38,42)(H,39,41)(H,43,44);5-6,8H,1-4H2,(H,9,10).

What are the key properties of 4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid;4-hydroxycyclohexane-1-carboxylic acid?

4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid;4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 766.96 g/mol, XLogP of 7.90, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid;4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 145051531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).