3-[[2-[1-(1,3-benzodioxol-5-ylcarbamoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C32H38N6O9S — CID 69490332

About 3-[[2-[1-(1,3-benzodioxol-5-ylcarbamoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

3-[[2-[1-(1,3-benzodioxol-5-ylcarbamoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 69490332) has the molecular formula C32H38N6O9S and a molecular weight of 682.76 g/mol. Its IUPAC name is 3-[[2-[1-(1,3-benzodioxol-5-ylcarbamoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[1-(1,3-benzodioxol-5-ylcarbamoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 69490332
• Molecular Formula: C32H38N6O9S
• Molecular Weight: 682.76 g/mol
• Exact Mass: 682.24
• IUPAC Name: 3-[[2-[1-(1,3-benzodioxol-5-ylcarbamoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• SMILES: Cc1cc(C)c(S(=O)(=O)NC(CNC(=O)COC2CC(CNc3ccccn3)N(C(=O)Nc3ccc4c(c3)OCO4)C2)C(=O)O)c(C)c1
• InChI: InChI=1S/C32H38N6O9S/c1-19-10-20(2)30(21(3)11-19)48(43,44)37-25(31(40)41)15-35-29(39)17-45-24-13-23(14-34-28-6-4-5-9-33-28)38(16-24)32(42)36-22-7-8-26-27(12-22)47-18-46-26/h4-12,23-25,37H,13-18H2,1-3H3,(H,33,34)(H,35,39)(H,36,42)(H,40,41)
• InChIKey: JWVAGQJVDFKTCB-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 197.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.76
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(1,3-benzodioxol-5-ylcarbamoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The IUPAC name of 3-[[2-[1-(1,3-benzodioxol-5-ylcarbamoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 69490332) is 3-[[2-[1-(1,3-benzodioxol-5-ylcarbamoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

What is the SMILES notation for 3-[[2-[1-(1,3-benzodioxol-5-ylcarbamoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The canonical SMILES for 3-[[2-[1-(1,3-benzodioxol-5-ylcarbamoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)NC(CNC(=O)COC2CC(CNc3ccccn3)N(C(=O)Nc3ccc4c(c3)OCO4)C2)C(=O)O)c(C)c1.

What is the InChIKey of 3-[[2-[1-(1,3-benzodioxol-5-ylcarbamoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The InChIKey is JWVAGQJVDFKTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O9S/c1-19-10-20(2)30(21(3)11-19)48(43,44)37-25(31(40)41)15-35-29(39)17-45-24-13-23(14-34-28-6-4-5-9-33-28)38(16-24)32(42)36-22-7-8-26-27(12-22)47-18-46-26/h4-12,23-25,37H,13-18H2,1-3H3,(H,33,34)(H,35,39)(H,36,42)(H,40,41).

What are the key properties of 3-[[2-[1-(1,3-benzodioxol-5-ylcarbamoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

3-[[2-[1-(1,3-benzodioxol-5-ylcarbamoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 682.76 g/mol, XLogP of 2.39, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[1-(1,3-benzodioxol-5-ylcarbamoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 69490332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).