About tert-butyl (2S)-4-amino-4-oxo-2-[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzoyl]amino]butanoate
tert-butyl (2S)-4-amino-4-oxo-2-[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzoyl]amino]butanoate (PubChem CID 44523880) has the molecular formula C27H25F3N4O4S
and a molecular weight of 558.58 g/mol. Its IUPAC name is tert-butyl (2S)-4-amino-4-oxo-2-[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzoyl]amino]butanoate.
Molecular Properties
| Compound Name | tert-butyl (2S)-4-amino-4-oxo-2-[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzoyl]amino]butanoate |
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| PubChem CID | 44523880 |
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| Molecular Formula | C27H25F3N4O4S |
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| Molecular Weight | 558.58 g/mol |
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| Exact Mass | 558.15 |
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| IUPAC Name | tert-butyl (2S)-4-amino-4-oxo-2-[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzoyl]amino]butanoate |
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| SMILES | CC(C)(C)OC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)s2)cc1 |
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| InChI | InChI=1S/C27H25F3N4O4S/c1-26(2,3)38-25(37)19(13-22(31)35)34-24(36)15-6-4-14(5-7-15)20-10-11-21(39-20)23-32-17-9-8-16(27(28,29)30)12-18(17)33-23/h4-12,19H,13H2,1-3H3,(H2,31,35)(H,32,33)(H,34,36)/t19-/m0/s1 |
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| InChIKey | KQSJPNLOFLUBSS-IBGZPJMESA-N |
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| XLogP | 5.29 |
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| TPSA | 127.17 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 558.58 |
| LogP ≤ 5 | 5.29 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (2S)-4-amino-4-oxo-2-[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzoyl]amino]butanoate?
The IUPAC name of tert-butyl (2S)-4-amino-4-oxo-2-[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzoyl]amino]butanoate (CID 44523880) is tert-butyl (2S)-4-amino-4-oxo-2-[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzoyl]amino]butanoate.
What is the SMILES notation for tert-butyl (2S)-4-amino-4-oxo-2-[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzoyl]amino]butanoate?
The canonical SMILES for tert-butyl (2S)-4-amino-4-oxo-2-[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzoyl]amino]butanoate is CC(C)(C)OC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)s2)cc1.
What is the InChIKey of tert-butyl (2S)-4-amino-4-oxo-2-[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzoyl]amino]butanoate?
The InChIKey is KQSJPNLOFLUBSS-IBGZPJMESA-N. The full InChI is InChI=1S/C27H25F3N4O4S/c1-26(2,3)38-25(37)19(13-22(31)35)34-24(36)15-6-4-14(5-7-15)20-10-11-21(39-20)23-32-17-9-8-16(27(28,29)30)12-18(17)33-23/h4-12,19H,13H2,1-3H3,(H2,31,35)(H,32,33)(H,34,36)/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-4-amino-4-oxo-2-[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzoyl]amino]butanoate?
tert-butyl (2S)-4-amino-4-oxo-2-[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzoyl]amino]butanoate has a molecular weight of 558.58 g/mol, XLogP of 5.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-amino-4-oxo-2-[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzoyl]amino]butanoate is sourced from PubChem (CID 44523880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).