(2S)-3-[[2-[(3R,5S)-5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C₃₃H₄₁N₅O₈S — CID 16756847

About (2S)-3-[[2-[(3R,5S)-5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2S)-3-[[2-[(3R,5S)-5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 16756847) has the molecular formula C₃₃H₄₁N₅O₈S and a molecular weight of 667.79 g/mol. Its IUPAC name is (2S)-3-[[2-[(3R,5S)-5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[2-[(3R,5S)-5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 16756847
• Molecular Formula: C₃₃H₄₁N₅O₈S
• Molecular Weight: 667.79 g/mol
• Exact Mass: 667.27
• IUPAC Name: (2S)-3-[[2-[(3R,5S)-5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-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](CNc3cccc(C)n3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
• InChI: InChI=1S/C33H41N5O8S/c1-21-13-22(2)31(23(3)14-21)47(43,44)37-28(32(40)41)17-35-30(39)20-45-27-15-26(16-34-29-12-8-9-24(4)36-29)38(18-27)33(42)46-19-25-10-6-5-7-11-25/h5-14,26-28,37H,15-20H2,1-4H3,(H,34,36)(H,35,39)(H,40,41)/t26-,27+,28-/m0/s1
• InChIKey: BNEDPHPIEQKOBX-IARZGTGTSA-N
• XLogP: 3.07
• TPSA: 176.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.79
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[(3R,5S)-5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The IUPAC name of (2S)-3-[[2-[(3R,5S)-5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 16756847) is (2S)-3-[[2-[(3R,5S)-5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[[2-[(3R,5S)-5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[[2-[(3R,5S)-5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-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](CNc3cccc(C)n3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1.

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

The InChIKey is BNEDPHPIEQKOBX-IARZGTGTSA-N. The full InChI is InChI=1S/C33H41N5O8S/c1-21-13-22(2)31(23(3)14-21)47(43,44)37-28(32(40)41)17-35-30(39)20-45-27-15-26(16-34-29-12-8-9-24(4)36-29)38(18-27)33(42)46-19-25-10-6-5-7-11-25/h5-14,26-28,37H,15-20H2,1-4H3,(H,34,36)(H,35,39)(H,40,41)/t26-,27+,28-/m0/s1.

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

(2S)-3-[[2-[(3R,5S)-5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 667.79 g/mol, XLogP of 3.07, 14 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)-5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 16756847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 16756847 — identifiers, structure, computed properties (public domain)

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