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

C36H38N4O4S — CID 129268771

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

4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid (PubChem CID 129268771) has the molecular formula C36H38N4O4S and a molecular weight of 622.79 g/mol. Its IUPAC name is 4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid
• PubChem CID: 129268771
• Molecular Formula: C36H38N4O4S
• Molecular Weight: 622.79 g/mol
• Exact Mass: 622.26
• IUPAC Name: 4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid
• SMILES: CCNSc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2ccc(CCc3ccc(C(=O)O)cc3)cc2)c1
• InChI: InChI=1S/C36H38N4O4S/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/h6-8,11-20,23-24,37H,2-5,9-10,21-22H2,1H3,(H,38,42)(H,39,41)(H,43,44)
• InChIKey: WYQVEWMLRHCCQE-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.79
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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?

The IUPAC name of 4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid (CID 129268771) is 4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid.

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

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

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

The InChIKey is WYQVEWMLRHCCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O4S/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/h6-8,11-20,23-24,37H,2-5,9-10,21-22H2,1H3,(H,38,42)(H,39,41)(H,43,44).

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

4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid has a molecular weight of 622.79 g/mol, XLogP of 7.28, 12 rotatable bonds, 4 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 129268771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).