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

C33H40FN5O7S — CID 69490667

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

3-[[2-[1-[3-(4-fluorophenyl)propanoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 69490667) has the molecular formula C33H40FN5O7S and a molecular weight of 669.78 g/mol. Its IUPAC name is 3-[[2-[1-[3-(4-fluorophenyl)propanoyl]-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-[3-(4-fluorophenyl)propanoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 69490667
• Molecular Formula: C33H40FN5O7S
• Molecular Weight: 669.78 g/mol
• Exact Mass: 669.26
• IUPAC Name: 3-[[2-[1-[3-(4-fluorophenyl)propanoyl]-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)CCc3ccc(F)cc3)C2)C(=O)O)c(C)c1
• InChI: InChI=1S/C33H40FN5O7S/c1-21-14-22(2)32(23(3)15-21)47(44,45)38-28(33(42)43)18-37-30(40)20-46-27-16-26(17-36-29-6-4-5-13-35-29)39(19-27)31(41)12-9-24-7-10-25(34)11-8-24/h4-8,10-11,13-15,26-28,38H,9,12,16-20H2,1-3H3,(H,35,36)(H,37,40)(H,42,43)
• InChIKey: SXLWPRRGWNAHLS-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 167.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.78
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-[3-(4-fluorophenyl)propanoyl]-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-[3-(4-fluorophenyl)propanoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 69490667) is 3-[[2-[1-[3-(4-fluorophenyl)propanoyl]-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-[3-(4-fluorophenyl)propanoyl]-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-[3-(4-fluorophenyl)propanoyl]-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)CCc3ccc(F)cc3)C2)C(=O)O)c(C)c1.

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

The InChIKey is SXLWPRRGWNAHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN5O7S/c1-21-14-22(2)32(23(3)15-21)47(44,45)38-28(33(42)43)18-37-30(40)20-46-27-16-26(17-36-29-6-4-5-13-35-29)39(19-27)31(41)12-9-24-7-10-25(34)11-8-24/h4-8,10-11,13-15,26-28,38H,9,12,16-20H2,1-3H3,(H,35,36)(H,37,40)(H,42,43).

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

3-[[2-[1-[3-(4-fluorophenyl)propanoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 669.78 g/mol, XLogP of 2.72, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[1-[3-(4-fluorophenyl)propanoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 69490667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).