3-[[2-[5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid

C33H39N5O8S — CID 173195936

About 3-[[2-[5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid

3-[[2-[5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid (PubChem CID 173195936) has the molecular formula C33H39N5O8S and a molecular weight of 665.77 g/mol. Its IUPAC name is 3-[[2-[5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid
• PubChem CID: 173195936
• Molecular Formula: C33H39N5O8S
• Molecular Weight: 665.77 g/mol
• Exact Mass: 665.25
• IUPAC Name: 3-[[2-[5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid
• SMILES: Cc1cc(C)c(S(=O)(=O)N=C(CNC(=O)COC2CC(CNc3cccc(C)n3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
• InChI: InChI=1S/C33H39N5O8S/c1-21-13-22(2)31(23(3)14-21)47(43,44)37-28(32(40)41)17-35-30(39)20-45-27-15-26(16-34-29-12-8-9-24(4)36-29)38(18-27)33(42)46-19-25-10-6-5-7-11-25/h5-14,26-27H,15-20H2,1-4H3,(H,34,36)(H,35,39)(H,40,41)
• InChIKey: BHROEKGPNATCII-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 176.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.77
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid?

The IUPAC name of 3-[[2-[5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid (CID 173195936) is 3-[[2-[5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid.

What is the SMILES notation for 3-[[2-[5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid?

The canonical SMILES for 3-[[2-[5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid is Cc1cc(C)c(S(=O)(=O)N=C(CNC(=O)COC2CC(CNc3cccc(C)n3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1.

What is the InChIKey of 3-[[2-[5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid?

The InChIKey is BHROEKGPNATCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O8S/c1-21-13-22(2)31(23(3)14-21)47(43,44)37-28(32(40)41)17-35-30(39)20-45-27-15-26(16-34-29-12-8-9-24(4)36-29)38(18-27)33(42)46-19-25-10-6-5-7-11-25/h5-14,26-27H,15-20H2,1-4H3,(H,34,36)(H,35,39)(H,40,41).

What are the key properties of 3-[[2-[5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid?

3-[[2-[5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid has a molecular weight of 665.77 g/mol, XLogP of 3.55, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid is sourced from PubChem (CID 173195936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).