4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]benzoic acid

C33H37ClN2O6 — CID 68517482

About 4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]benzoic acid

4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]benzoic acid (PubChem CID 68517482) has the molecular formula C33H37ClN2O6 and a molecular weight of 593.12 g/mol. Its IUPAC name is 4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]benzoic acid
• PubChem CID: 68517482
• Molecular Formula: C33H37ClN2O6
• Molecular Weight: 593.12 g/mol
• Exact Mass: 592.23
• IUPAC Name: 4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]benzoic acid
• SMILES: CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)C2CCCN(C(=O)c3ccc(C(=O)O)cc3)C2)c1
• InChI: InChI=1S/C33H37ClN2O6/c1-3-22-8-4-9-25(20-22)29-27(11-5-12-28(29)34)33(41,17-7-18-35-32(40)42-2)26-10-6-19-36(21-26)30(37)23-13-15-24(16-14-23)31(38)39/h4-5,8-9,11-16,20,26,41H,3,6-7,10,17-19,21H2,1-2H3,(H,35,40)(H,38,39)
• InChIKey: IMDZGCKYFBYPQQ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.12
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]benzoic acid?

The IUPAC name of 4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]benzoic acid (CID 68517482) is 4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]benzoic acid.

What is the SMILES notation for 4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]benzoic acid?

The canonical SMILES for 4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]benzoic acid is CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)C2CCCN(C(=O)c3ccc(C(=O)O)cc3)C2)c1.

What is the InChIKey of 4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]benzoic acid?

The InChIKey is IMDZGCKYFBYPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN2O6/c1-3-22-8-4-9-25(20-22)29-27(11-5-12-28(29)34)33(41,17-7-18-35-32(40)42-2)26-10-6-19-36(21-26)30(37)23-13-15-24(16-14-23)31(38)39/h4-5,8-9,11-16,20,26,41H,3,6-7,10,17-19,21H2,1-2H3,(H,35,40)(H,38,39).

What are the key properties of 4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]benzoic acid?

4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]benzoic acid has a molecular weight of 593.12 g/mol, XLogP of 6.14, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 68517482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).