About 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid
3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 129010860) has the molecular formula C31H28Cl2N2O3S
and a molecular weight of 579.55 g/mol. Its IUPAC name is 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid.
Molecular Properties
| Compound Name | 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid |
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| PubChem CID | 129010860 |
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| Molecular Formula | C31H28Cl2N2O3S |
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| Molecular Weight | 579.55 g/mol |
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| Exact Mass | 578.12 |
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| IUPAC Name | 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid |
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| SMILES | CCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1csc2c(C#N)cc(Cl)cc12 |
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| InChI | InChI=1S/C31H28Cl2N2O3S/c1-2-3-4-25(19-5-7-21(8-6-19)31(38)35-14-13-28(36)37)29(20-9-11-23(32)12-10-20)27-18-39-30-22(17-34)15-24(33)16-26(27)30/h5-12,15-16,18,25,29H,2-4,13-14H2,1H3,(H,35,38)(H,36,37)/t25-,29?/m1/s1 |
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| InChIKey | WUDPSHWLKSHJTQ-MIJJZIGMSA-N |
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| XLogP | 8.39 |
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| TPSA | 90.19 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 579.55 |
| LogP ≤ 5 | 8.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid (CID 129010860) is 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid is CCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1csc2c(C#N)cc(Cl)cc12.
What is the InChIKey of 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is WUDPSHWLKSHJTQ-MIJJZIGMSA-N. The full InChI is InChI=1S/C31H28Cl2N2O3S/c1-2-3-4-25(19-5-7-21(8-6-19)31(38)35-14-13-28(36)37)29(20-9-11-23(32)12-10-20)27-18-39-30-22(17-34)15-24(33)16-26(27)30/h5-12,15-16,18,25,29H,2-4,13-14H2,1H3,(H,35,38)(H,36,37)/t25-,29?/m1/s1.
What are the key properties of 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid?
3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 579.55 g/mol, XLogP of 8.39, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 129010860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).