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

C31H39N5O8S2 — CID 11636088

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

(2S)-3-[[2-[(3R,5S)-1-benzylsulfonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 11636088) has the molecular formula C31H39N5O8S2 and a molecular weight of 673.81 g/mol. Its IUPAC name is (2S)-3-[[2-[(3R,5S)-1-benzylsulfonyl-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-benzylsulfonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 11636088
• Molecular Formula: C31H39N5O8S2
• Molecular Weight: 673.81 g/mol
• Exact Mass: 673.22
• IUPAC Name: (2S)-3-[[2-[(3R,5S)-1-benzylsulfonyl-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(S(=O)(=O)Cc3ccccc3)C2)C(=O)O)c(C)c1
• InChI: InChI=1S/C31H39N5O8S2/c1-21-13-22(2)30(23(3)14-21)46(42,43)35-27(31(38)39)17-34-29(37)19-44-26-15-25(16-33-28-11-7-8-12-32-28)36(18-26)45(40,41)20-24-9-5-4-6-10-24/h4-14,25-27,35H,15-20H2,1-3H3,(H,32,33)(H,34,37)(H,38,39)/t25-,26+,27-/m0/s1
• InChIKey: FUCDPKMSCYXLSE-VJGNERBWSA-N
• XLogP: 1.96
• TPSA: 184.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.81
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[(3R,5S)-1-benzylsulfonyl-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-benzylsulfonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 11636088) is (2S)-3-[[2-[(3R,5S)-1-benzylsulfonyl-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-benzylsulfonyl-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-benzylsulfonyl-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(S(=O)(=O)Cc3ccccc3)C2)C(=O)O)c(C)c1.

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

The InChIKey is FUCDPKMSCYXLSE-VJGNERBWSA-N. The full InChI is InChI=1S/C31H39N5O8S2/c1-21-13-22(2)30(23(3)14-21)46(42,43)35-27(31(38)39)17-34-29(37)19-44-26-15-25(16-33-28-11-7-8-12-32-28)36(18-26)45(40,41)20-24-9-5-4-6-10-24/h4-14,25-27,35H,15-20H2,1-3H3,(H,32,33)(H,34,37)(H,38,39)/t25-,26+,27-/m0/s1.

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

(2S)-3-[[2-[(3R,5S)-1-benzylsulfonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 673.81 g/mol, XLogP of 1.96, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[2-[(3R,5S)-1-benzylsulfonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 11636088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).