(2S)-3-[[2-[(3R,5S)-1-(3-phenylpropyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
C33H43N5O6S — CID 11671832
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S)-3-[[2-[(3R,5S)-1-(3-phenylpropyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(CCCc3ccccc3)C2)C(=O)O)c(C)c1
InChIInChI=1S/C33H43N5O6S/c1-23-16-24(2)32(25(3)17-23)45(42,43)37-29(33(40)41)20-36-31(39)22-44-28-18-27(19-35-30-13-7-8-14-34-30)38(21-28)15-9-12-26-10-5-4-6-11-26/h4-8,10-11,13-14,16-17,27-29,37H,9,12,15,18-22H2,1-3H3,(H,34,35)(H,36,39)(H,40,41)/t27-,28+,29-/m0/s1
InChIKeyJQEZMOGAXNWFSH-NHKHRBQYSA-N
MW637.80 g/mol
LogP3.06
Rot. Bonds16
About (2S)-3-[[2-[(3R,5S)-1-(3-phenylpropyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
(2S)-3-[[2-[(3R,5S)-1-(3-phenylpropyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 11671832) has the molecular formula C33H43N5O6S and a molecular weight of 637.80 g/mol. Its IUPAC name is (2S)-3-[[2-[(3R,5S)-1-(3-phenylpropyl)-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-(3-phenylpropyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid |
|---|---|
| PubChem CID | 11671832 |
| Molecular Formula | C33H43N5O6S |
| Molecular Weight | 637.80 g/mol |
| Exact Mass | 637.29 |
| IUPAC Name | (2S)-3-[[2-[(3R,5S)-1-(3-phenylpropyl)-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(CCCc3ccccc3)C2)C(=O)O)c(C)c1 |
| InChI | InChI=1S/C33H43N5O6S/c1-23-16-24(2)32(25(3)17-23)45(42,43)37-29(33(40)41)20-36-31(39)22-44-28-18-27(19-35-30-13-7-8-14-34-30)38(21-28)15-9-12-26-10-5-4-6-11-26/h4-8,10-11,13-14,16-17,27-29,37H,9,12,15,18-22H2,1-3H3,(H,34,35)(H,36,39)(H,40,41)/t27-,28+,29-/m0/s1 |
| InChIKey | JQEZMOGAXNWFSH-NHKHRBQYSA-N |
| XLogP | 3.06 |
| TPSA | 149.96 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 45 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 637.80 |
| LogP ≤ 5 | 3.06 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of (2S)-3-[[2-[(3R,5S)-1-(3-phenylpropyl)-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-(3-phenylpropyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 11671832) is (2S)-3-[[2-[(3R,5S)-1-(3-phenylpropyl)-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-(3-phenylpropyl)-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-(3-phenylpropyl)-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(CCCc3ccccc3)C2)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-3-[[2-[(3R,5S)-1-(3-phenylpropyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is JQEZMOGAXNWFSH-NHKHRBQYSA-N. The full InChI is InChI=1S/C33H43N5O6S/c1-23-16-24(2)32(25(3)17-23)45(42,43)37-29(33(40)41)20-36-31(39)22-44-28-18-27(19-35-30-13-7-8-14-34-30)38(21-28)15-9-12-26-10-5-4-6-11-26/h4-8,10-11,13-14,16-17,27-29,37H,9,12,15,18-22H2,1-3H3,(H,34,35)(H,36,39)(H,40,41)/t27-,28+,29-/m0/s1.
What are the key properties of (2S)-3-[[2-[(3R,5S)-1-(3-phenylpropyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
(2S)-3-[[2-[(3R,5S)-1-(3-phenylpropyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 637.80 g/mol, XLogP of 3.06, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-[(3R,5S)-1-(3-phenylpropyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 11671832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 11671832 — identifiers, structure, computed properties (public domain)
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