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

C29H41N5O9S — CID 11686008

IUPAC(2S)-3-[[2-[(3R,5S)-1-[2-(2-methoxyethoxy)acetyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCOCCOCC(=O)N1C[C@H](OCC(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)C[C@H]1CNc1ccccn1
InChIInChI=1S/C29H41N5O9S/c1-19-11-20(2)28(21(3)12-19)44(39,40)33-24(29(37)38)15-32-26(35)17-43-23-13-22(14-31-25-7-5-6-8-30-25)34(16-23)27(36)18-42-10-9-41-4/h5-8,11-12,22-24,33H,9-10,13-18H2,1-4H3,(H,30,31)(H,32,35)(H,37,38)/t22-,23+,24-/m0/s1
InChIKeyCXHDJYLLUPUUSX-VXNXHJTFSA-N
MW635.74 g/mol
LogP0.62
Rot. Bonds17

About (2S)-3-[[2-[(3R,5S)-1-[2-(2-methoxyethoxy)acetyl]-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-(2-methoxyethoxy)acetyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 11686008) has the molecular formula C29H41N5O9S and a molecular weight of 635.74 g/mol. Its IUPAC name is (2S)-3-[[2-[(3R,5S)-1-[2-(2-methoxyethoxy)acetyl]-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-(2-methoxyethoxy)acetyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID11686008
Molecular FormulaC29H41N5O9S
Molecular Weight635.74 g/mol
Exact Mass635.26
IUPAC Name(2S)-3-[[2-[(3R,5S)-1-[2-(2-methoxyethoxy)acetyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCOCCOCC(=O)N1C[C@H](OCC(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)C[C@H]1CNc1ccccn1
InChIInChI=1S/C29H41N5O9S/c1-19-11-20(2)28(21(3)12-19)44(39,40)33-24(29(37)38)15-32-26(35)17-43-23-13-22(14-31-25-7-5-6-8-30-25)34(16-23)27(36)18-42-10-9-41-4/h5-8,11-12,22-24,33H,9-10,13-18H2,1-4H3,(H,30,31)(H,32,35)(H,37,38)/t22-,23+,24-/m0/s1
InChIKeyCXHDJYLLUPUUSX-VXNXHJTFSA-N
XLogP0.62
TPSA185.49 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.74
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[(3R,5S)-1-[2-(2-methoxyethoxy)acetyl]-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-(2-methoxyethoxy)acetyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 11686008) is (2S)-3-[[2-[(3R,5S)-1-[2-(2-methoxyethoxy)acetyl]-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-(2-methoxyethoxy)acetyl]-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-(2-methoxyethoxy)acetyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is COCCOCC(=O)N1C[C@H](OCC(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)C[C@H]1CNc1ccccn1.
What is the InChIKey of (2S)-3-[[2-[(3R,5S)-1-[2-(2-methoxyethoxy)acetyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is CXHDJYLLUPUUSX-VXNXHJTFSA-N. The full InChI is InChI=1S/C29H41N5O9S/c1-19-11-20(2)28(21(3)12-19)44(39,40)33-24(29(37)38)15-32-26(35)17-43-23-13-22(14-31-25-7-5-6-8-30-25)34(16-23)27(36)18-42-10-9-41-4/h5-8,11-12,22-24,33H,9-10,13-18H2,1-4H3,(H,30,31)(H,32,35)(H,37,38)/t22-,23+,24-/m0/s1.
What are the key properties of (2S)-3-[[2-[(3R,5S)-1-[2-(2-methoxyethoxy)acetyl]-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-(2-methoxyethoxy)acetyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 635.74 g/mol, XLogP of 0.62, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-[(3R,5S)-1-[2-(2-methoxyethoxy)acetyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 11686008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).