About (2S)-2-[[3-[3-(6-aminohexanoylamino)phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
(2S)-2-[[3-[3-(6-aminohexanoylamino)phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 45142020) has the molecular formula C25H34N6O4
and a molecular weight of 482.59 g/mol. Its IUPAC name is (2S)-2-[[3-[3-(6-aminohexanoylamino)phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[3-[3-(6-aminohexanoylamino)phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid |
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| PubChem CID | 45142020 |
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| Molecular Formula | C25H34N6O4 |
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| Molecular Weight | 482.59 g/mol |
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| Exact Mass | 482.26 |
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| IUPAC Name | (2S)-2-[[3-[3-(6-aminohexanoylamino)phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid |
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| SMILES | NCCCCCC(=O)Nc1cccc(-c2cccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c2)c1 |
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| InChI | InChI=1S/C25H34N6O4/c26-13-3-1-2-12-22(32)30-20-10-5-8-18(16-20)17-7-4-9-19(15-17)23(33)31-21(24(34)35)11-6-14-29-25(27)28/h4-5,7-10,15-16,21H,1-3,6,11-14,26H2,(H,30,32)(H,31,33)(H,34,35)(H4,27,28,29)/t21-/m0/s1 |
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| InChIKey | YFIGJIGNRVOEDI-NRFANRHFSA-N |
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| XLogP | 2.05 |
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| TPSA | 185.92 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 14 |
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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 | 482.59 |
| LogP ≤ 5 | 2.05 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 5 |
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-[[3-[3-(6-aminohexanoylamino)phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[3-[3-(6-aminohexanoylamino)phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 45142020) is (2S)-2-[[3-[3-(6-aminohexanoylamino)phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[3-[3-(6-aminohexanoylamino)phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[3-[3-(6-aminohexanoylamino)phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NCCCCCC(=O)Nc1cccc(-c2cccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c2)c1.
What is the InChIKey of (2S)-2-[[3-[3-(6-aminohexanoylamino)phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is YFIGJIGNRVOEDI-NRFANRHFSA-N. The full InChI is InChI=1S/C25H34N6O4/c26-13-3-1-2-12-22(32)30-20-10-5-8-18(16-20)17-7-4-9-19(15-17)23(33)31-21(24(34)35)11-6-14-29-25(27)28/h4-5,7-10,15-16,21H,1-3,6,11-14,26H2,(H,30,32)(H,31,33)(H,34,35)(H4,27,28,29)/t21-/m0/s1.
What are the key properties of (2S)-2-[[3-[3-(6-aminohexanoylamino)phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[3-[3-(6-aminohexanoylamino)phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 482.59 g/mol, XLogP of 2.05, 14 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[3-(6-aminohexanoylamino)phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 45142020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).