(2S)-3-[[2-[(3R,5S)-1-[[2-(difluoromethyl)phenyl]carbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C32H38F2N6O7S — CID 58916158

About (2S)-3-[[2-[(3R,5S)-1-[[2-(difluoromethyl)phenyl]carbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2S)-3-[[2-[(3R,5S)-1-[[2-(difluoromethyl)phenyl]carbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 58916158) has the molecular formula C32H38F2N6O7S and a molecular weight of 688.75 g/mol. Its IUPAC name is (2S)-3-[[2-[(3R,5S)-1-[[2-(difluoromethyl)phenyl]carbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[2-[(3R,5S)-1-[[2-(difluoromethyl)phenyl]carbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 58916158
• Molecular Formula: C32H38F2N6O7S
• Molecular Weight: 688.75 g/mol
• Exact Mass: 688.25
• IUPAC Name: (2S)-3-[[2-[(3R,5S)-1-[[2-(difluoromethyl)phenyl]carbamoyl]-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)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)Nc3ccccc3C(F)F)C2)C(=O)O)c(C)c1
• InChI: InChI=1S/C32H38F2N6O7S/c1-19-12-20(2)29(21(3)13-19)48(45,46)39-26(31(42)43)16-37-28(41)18-47-23-14-22(15-36-27-10-6-7-11-35-27)40(17-23)32(44)38-25-9-5-4-8-24(25)30(33)34/h4-13,22-23,26,30,39H,14-18H2,1-3H3,(H,35,36)(H,37,41)(H,38,44)(H,42,43)/t22-,23+,26-/m0/s1
• InChIKey: JNVKBKQYQZIBJI-ZEVJAHDQSA-N
• XLogP: 3.60
• TPSA: 179.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.75
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[[2-[(3R,5S)-1-[[2-(difluoromethyl)phenyl]carbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 58916158) is (2S)-3-[[2-[(3R,5S)-1-[[2-(difluoromethyl)phenyl]carbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

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

The canonical SMILES for (2S)-3-[[2-[(3R,5S)-1-[[2-(difluoromethyl)phenyl]carbamoyl]-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)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)Nc3ccccc3C(F)F)C2)C(=O)O)c(C)c1.

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

The InChIKey is JNVKBKQYQZIBJI-ZEVJAHDQSA-N. The full InChI is InChI=1S/C32H38F2N6O7S/c1-19-12-20(2)29(21(3)13-19)48(45,46)39-26(31(42)43)16-37-28(41)18-47-23-14-22(15-36-27-10-6-7-11-35-27)40(17-23)32(44)38-25-9-5-4-8-24(25)30(33)34/h4-13,22-23,26,30,39H,14-18H2,1-3H3,(H,35,36)(H,37,41)(H,38,44)(H,42,43)/t22-,23+,26-/m0/s1.

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

(2S)-3-[[2-[(3R,5S)-1-[[2-(difluoromethyl)phenyl]carbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 688.75 g/mol, XLogP of 3.60, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[2-[(3R,5S)-1-[[2-(difluoromethyl)phenyl]carbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 58916158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).