1-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-[(5-methylsulfinyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid

C38H44ClN3O7S — CID 129049344

About 1-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-[(5-methylsulfinyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid

1-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-[(5-methylsulfinyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid (PubChem CID 129049344) has the molecular formula C38H44ClN3O7S and a molecular weight of 722.30 g/mol. Its IUPAC name is 1-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-[(5-methylsulfinyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-[(5-methylsulfinyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 129049344
• Molecular Formula: C38H44ClN3O7S
• Molecular Weight: 722.30 g/mol
• Exact Mass: 721.26
• IUPAC Name: 1-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-[(5-methylsulfinyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(S(C)=O)c3)c(CN)cc2Cl)cccc1-c1cccc(OCCCN2CCC(CO)(C(=O)O)C2)c1C
• InChI: InChI=1S/C38H44ClN3O7S/c1-25-28(22-49-36-17-35(29(18-40)16-33(36)39)48-21-27-15-30(50(3)46)20-41-19-27)7-4-8-31(25)32-9-5-10-34(26(32)2)47-14-6-12-42-13-11-38(23-42,24-43)37(44)45/h4-5,7-10,15-17,19-20,43H,6,11-14,18,21-24,40H2,1-3H3,(H,44,45)
• InChIKey: JKAWCSFBZXACPY-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 144.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.30
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(aminomethyl)-2-chloro-5-[(5-methylsulfinyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-[(5-methylsulfinyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid (CID 129049344) is 1-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-[(5-methylsulfinyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-[(5-methylsulfinyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-[(5-methylsulfinyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid is Cc1c(COc2cc(OCc3cncc(S(C)=O)c3)c(CN)cc2Cl)cccc1-c1cccc(OCCCN2CCC(CO)(C(=O)O)C2)c1C.

What is the InChIKey of 1-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-[(5-methylsulfinyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is JKAWCSFBZXACPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44ClN3O7S/c1-25-28(22-49-36-17-35(29(18-40)16-33(36)39)48-21-27-15-30(50(3)46)20-41-19-27)7-4-8-31(25)32-9-5-10-34(26(32)2)47-14-6-12-42-13-11-38(23-42,24-43)37(44)45/h4-5,7-10,15-17,19-20,43H,6,11-14,18,21-24,40H2,1-3H3,(H,44,45).

What are the key properties of 1-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-[(5-methylsulfinyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid?

1-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-[(5-methylsulfinyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 722.30 g/mol, XLogP of 5.91, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-[(5-methylsulfinyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 129049344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).