About 3-[[4-[(2S)-1-(5-chloro-7-methyl-1-benzothiophen-3-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid
3-[[4-[(2S)-1-(5-chloro-7-methyl-1-benzothiophen-3-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 129010851) has the molecular formula C30H29Cl2NO3S
and a molecular weight of 554.54 g/mol. Its IUPAC name is 3-[[4-[(2S)-1-(5-chloro-7-methyl-1-benzothiophen-3-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid.
Molecular Properties
| Compound Name | 3-[[4-[(2S)-1-(5-chloro-7-methyl-1-benzothiophen-3-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid |
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| PubChem CID | 129010851 |
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| Molecular Formula | C30H29Cl2NO3S |
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| Molecular Weight | 554.54 g/mol |
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| Exact Mass | 553.12 |
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| IUPAC Name | 3-[[4-[(2S)-1-(5-chloro-7-methyl-1-benzothiophen-3-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid |
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| SMILES | CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1csc2c(C)cc(Cl)cc12 |
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| InChI | InChI=1S/C30H29Cl2NO3S/c1-3-4-24(19-5-7-21(8-6-19)30(36)33-14-13-27(34)35)28(20-9-11-22(31)12-10-20)26-17-37-29-18(2)15-23(32)16-25(26)29/h5-12,15-17,24,28H,3-4,13-14H2,1-2H3,(H,33,36)(H,34,35)/t24-,28?/m1/s1 |
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| InChIKey | WGRCEBRQXRIMNK-RIBGEGAISA-N |
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| XLogP | 8.44 |
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| TPSA | 66.40 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 554.54 |
| LogP ≤ 5 | 8.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-[(2S)-1-(5-chloro-7-methyl-1-benzothiophen-3-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(2S)-1-(5-chloro-7-methyl-1-benzothiophen-3-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid (CID 129010851) is 3-[[4-[(2S)-1-(5-chloro-7-methyl-1-benzothiophen-3-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(2S)-1-(5-chloro-7-methyl-1-benzothiophen-3-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(2S)-1-(5-chloro-7-methyl-1-benzothiophen-3-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid is CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1csc2c(C)cc(Cl)cc12.
What is the InChIKey of 3-[[4-[(2S)-1-(5-chloro-7-methyl-1-benzothiophen-3-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is WGRCEBRQXRIMNK-RIBGEGAISA-N. The full InChI is InChI=1S/C30H29Cl2NO3S/c1-3-4-24(19-5-7-21(8-6-19)30(36)33-14-13-27(34)35)28(20-9-11-22(31)12-10-20)26-17-37-29-18(2)15-23(32)16-25(26)29/h5-12,15-17,24,28H,3-4,13-14H2,1-2H3,(H,33,36)(H,34,35)/t24-,28?/m1/s1.
What are the key properties of 3-[[4-[(2S)-1-(5-chloro-7-methyl-1-benzothiophen-3-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid?
3-[[4-[(2S)-1-(5-chloro-7-methyl-1-benzothiophen-3-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 554.54 g/mol, XLogP of 8.44, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2S)-1-(5-chloro-7-methyl-1-benzothiophen-3-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 129010851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).