1-[3-[3-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid

C41H48ClN3O11S — CID 129020176

About 1-[3-[3-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid

1-[3-[3-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid (PubChem CID 129020176) has the molecular formula C41H48ClN3O11S and a molecular weight of 826.36 g/mol. Its IUPAC name is 1-[3-[3-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[3-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid
• PubChem CID: 129020176
• Molecular Formula: C41H48ClN3O11S
• Molecular Weight: 826.36 g/mol
• Exact Mass: 825.27
• IUPAC Name: 1-[3-[3-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(S(C)(=O)=O)c3)c(CNC(CO)C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)(C(=O)O)CC2)c1C
• InChI: InChI=1S/C41H48ClN3O11S/c1-26-29(7-4-8-32(26)33-9-5-10-36(27(33)2)54-16-6-13-45-14-11-41(51,12-15-45)40(49)50)25-56-38-19-37(30(18-34(38)42)21-44-35(23-46)39(47)48)55-24-28-17-31(22-43-20-28)57(3,52)53/h4-5,7-10,17-20,22,35,44,46,51H,6,11-16,21,23-25H2,1-3H3,(H,47,48)(H,49,50)
• InChIKey: CDMJKZFCWYDOET-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 205.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.36
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid?

The IUPAC name of 1-[3-[3-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid (CID 129020176) is 1-[3-[3-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-[3-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-[3-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid is Cc1c(COc2cc(OCc3cncc(S(C)(=O)=O)c3)c(CNC(CO)C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)(C(=O)O)CC2)c1C.

What is the InChIKey of 1-[3-[3-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid?

The InChIKey is CDMJKZFCWYDOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48ClN3O11S/c1-26-29(7-4-8-32(26)33-9-5-10-36(27(33)2)54-16-6-13-45-14-11-41(51,12-15-45)40(49)50)25-56-38-19-37(30(18-34(38)42)21-44-35(23-46)39(47)48)55-24-28-17-31(22-43-20-28)57(3,52)53/h4-5,7-10,17-20,22,35,44,46,51H,6,11-16,21,23-25H2,1-3H3,(H,47,48)(H,49,50).

What are the key properties of 1-[3-[3-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid?

1-[3-[3-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid has a molecular weight of 826.36 g/mol, XLogP of 4.80, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 129020176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).