3-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C32H32F15N5O7S — CID 87855142

About 3-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

3-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 87855142) has the molecular formula C32H32F15N5O7S and a molecular weight of 915.67 g/mol. Its IUPAC name is 3-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 87855142
• Molecular Formula: C32H32F15N5O7S
• Molecular Weight: 915.67 g/mol
• Exact Mass: 915.18
• IUPAC Name: 3-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• SMILES: Cc1cc(C)c(S(=O)(=O)NC(CNC(=O)COC2CC(C(N)c3ccccn3)N(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2)C(=O)O)c(C)c1
• InChI: InChI=1S/C32H32F15N5O7S/c1-14-8-15(2)23(16(3)9-14)60(57,58)51-19(24(54)55)11-50-21(53)13-59-17-10-20(22(48)18-6-4-5-7-49-18)52(12-17)25(56)26(33,34)27(35,36)28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)47/h4-9,17,19-20,22,51H,10-13,48H2,1-3H3,(H,50,53)(H,54,55)
• InChIKey: MFAIOKQLCAJNFF-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 181.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	915.67
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The IUPAC name of 3-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 87855142) is 3-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

What is the SMILES notation for 3-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The canonical SMILES for 3-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)NC(CNC(=O)COC2CC(C(N)c3ccccn3)N(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2)C(=O)O)c(C)c1.

What is the InChIKey of 3-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The InChIKey is MFAIOKQLCAJNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F15N5O7S/c1-14-8-15(2)23(16(3)9-14)60(57,58)51-19(24(54)55)11-50-21(53)13-59-17-10-20(22(48)18-6-4-5-7-49-18)52(12-17)25(56)26(33,34)27(35,36)28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)47/h4-9,17,19-20,22,51H,10-13,48H2,1-3H3,(H,50,53)(H,54,55).

What are the key properties of 3-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

3-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 915.67 g/mol, XLogP of 4.91, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 87855142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).