About (2S)-2-[[5-[bis(4-fluorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
(2S)-2-[[5-[bis(4-fluorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 155536326) has the molecular formula C25H26F2N4O3S
and a molecular weight of 500.57 g/mol. Its IUPAC name is (2S)-2-[[5-[bis(4-fluorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[5-[bis(4-fluorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid |
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| PubChem CID | 155536326 |
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| Molecular Formula | C25H26F2N4O3S |
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| Molecular Weight | 500.57 g/mol |
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| Exact Mass | 500.17 |
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| IUPAC Name | (2S)-2-[[5-[bis(4-fluorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid |
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| SMILES | Cc1cc(C(c2ccc(F)cc2)c2ccc(F)cc2)sc1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O |
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| InChI | InChI=1S/C25H26F2N4O3S/c1-14-13-20(21(15-4-8-17(26)9-5-15)16-6-10-18(27)11-7-16)35-22(14)23(32)31-19(24(33)34)3-2-12-30-25(28)29/h4-11,13,19,21H,2-3,12H2,1H3,(H,31,32)(H,33,34)(H4,28,29,30)/t19-/m0/s1 |
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| InChIKey | SHYPGOJMTGNFOV-IBGZPJMESA-N |
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| XLogP | 3.75 |
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| TPSA | 130.80 Ų |
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| H-Bond Donors | 4 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.57 |
| LogP ≤ 5 | 3.75 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[5-[bis(4-fluorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[5-[bis(4-fluorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 155536326) is (2S)-2-[[5-[bis(4-fluorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[5-[bis(4-fluorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[5-[bis(4-fluorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is Cc1cc(C(c2ccc(F)cc2)c2ccc(F)cc2)sc1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-2-[[5-[bis(4-fluorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is SHYPGOJMTGNFOV-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26F2N4O3S/c1-14-13-20(21(15-4-8-17(26)9-5-15)16-6-10-18(27)11-7-16)35-22(14)23(32)31-19(24(33)34)3-2-12-30-25(28)29/h4-11,13,19,21H,2-3,12H2,1H3,(H,31,32)(H,33,34)(H4,28,29,30)/t19-/m0/s1.
What are the key properties of (2S)-2-[[5-[bis(4-fluorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[5-[bis(4-fluorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 500.57 g/mol, XLogP of 3.75, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[bis(4-fluorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 155536326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).