About (2S)-5-amino-2-[[4-(5-bromothiophen-2-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid
(2S)-5-amino-2-[[4-(5-bromothiophen-2-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 91350487) has the molecular formula C26H26BrFN2O4S
and a molecular weight of 561.47 g/mol. Its IUPAC name is (2S)-5-amino-2-[[4-(5-bromothiophen-2-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid.
Molecular Properties
| Compound Name | (2S)-5-amino-2-[[4-(5-bromothiophen-2-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid |
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| PubChem CID | 91350487 |
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| Molecular Formula | C26H26BrFN2O4S |
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| Molecular Weight | 561.47 g/mol |
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| Exact Mass | 560.08 |
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| IUPAC Name | (2S)-5-amino-2-[[4-(5-bromothiophen-2-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid |
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| SMILES | CC(C)(Cc1ccc(F)cc1)N(C(=O)c1ccc(-c2ccc(Br)s2)cc1)[C@@H](CCC(N)=O)C(=O)O |
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| InChI | InChI=1S/C26H26BrFN2O4S/c1-26(2,15-16-3-9-19(28)10-4-16)30(20(25(33)34)11-14-23(29)31)24(32)18-7-5-17(6-8-18)21-12-13-22(27)35-21/h3-10,12-13,20H,11,14-15H2,1-2H3,(H2,29,31)(H,33,34)/t20-/m0/s1 |
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| InChIKey | XPOZTXDCUVFQAP-FQEVSTJZSA-N |
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| XLogP | 5.50 |
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| TPSA | 100.70 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 561.47 |
| LogP ≤ 5 | 5.50 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-5-amino-2-[[4-(5-bromothiophen-2-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[4-(5-bromothiophen-2-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid (CID 91350487) is (2S)-5-amino-2-[[4-(5-bromothiophen-2-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[4-(5-bromothiophen-2-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[4-(5-bromothiophen-2-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid is CC(C)(Cc1ccc(F)cc1)N(C(=O)c1ccc(-c2ccc(Br)s2)cc1)[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[4-(5-bromothiophen-2-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is XPOZTXDCUVFQAP-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26BrFN2O4S/c1-26(2,15-16-3-9-19(28)10-4-16)30(20(25(33)34)11-14-23(29)31)24(32)18-7-5-17(6-8-18)21-12-13-22(27)35-21/h3-10,12-13,20H,11,14-15H2,1-2H3,(H2,29,31)(H,33,34)/t20-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[4-(5-bromothiophen-2-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[4-(5-bromothiophen-2-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 561.47 g/mol, XLogP of 5.50, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[4-(5-bromothiophen-2-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 91350487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).