About (2S)-2-[(5-benzhydryl-4-methylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
(2S)-2-[(5-benzhydryl-4-methylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 155535683) has the molecular formula C25H28N4O3S
and a molecular weight of 464.59 g/mol. Its IUPAC name is (2S)-2-[(5-benzhydryl-4-methylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[(5-benzhydryl-4-methylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid |
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| PubChem CID | 155535683 |
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| Molecular Formula | C25H28N4O3S |
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| Molecular Weight | 464.59 g/mol |
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| Exact Mass | 464.19 |
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| IUPAC Name | (2S)-2-[(5-benzhydryl-4-methylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid |
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| SMILES | Cc1cc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)sc1C(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C25H28N4O3S/c1-16-15-20(23(30)29-19(24(31)32)13-8-14-28-25(26)27)33-22(16)21(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,15,19,21H,8,13-14H2,1H3,(H,29,30)(H,31,32)(H4,26,27,28)/t19-/m0/s1 |
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| InChIKey | SBDLINHNIINGSP-IBGZPJMESA-N |
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| XLogP | 3.47 |
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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 | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 464.59 |
| LogP ≤ 5 | 3.47 |
| 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-benzhydryl-4-methylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[(5-benzhydryl-4-methylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid (CID 155535683) is (2S)-2-[(5-benzhydryl-4-methylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[(5-benzhydryl-4-methylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[(5-benzhydryl-4-methylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid is Cc1cc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)sc1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-[(5-benzhydryl-4-methylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is SBDLINHNIINGSP-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-16-15-20(23(30)29-19(24(31)32)13-8-14-28-25(26)27)33-22(16)21(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,15,19,21H,8,13-14H2,1H3,(H,29,30)(H,31,32)(H4,26,27,28)/t19-/m0/s1.
What are the key properties of (2S)-2-[(5-benzhydryl-4-methylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[(5-benzhydryl-4-methylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 464.59 g/mol, XLogP of 3.47, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-benzhydryl-4-methylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 155535683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).