About 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]acetic acid
2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]acetic acid (PubChem CID 22651691) has the molecular formula C16H31N7O5
and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]acetic acid.
Molecular Properties
| Compound Name | 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]acetic acid |
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| PubChem CID | 22651691 |
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| Molecular Formula | C16H31N7O5 |
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| Molecular Weight | 401.47 g/mol |
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| Exact Mass | 401.24 |
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| IUPAC Name | 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]acetic acid |
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| SMILES | CC(NC(=O)C(NC(=O)C(N)CCCN=C(N)N)C(C)C)C(=O)NCC(=O)O |
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| InChI | InChI=1S/C16H31N7O5/c1-8(2)12(15(28)22-9(3)13(26)21-7-11(24)25)23-14(27)10(17)5-4-6-20-16(18)19/h8-10,12H,4-7,17H2,1-3H3,(H,21,26)(H,22,28)(H,23,27)(H,24,25)(H4,18,19,20) |
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| InChIKey | LNWGYUDPJQHVBD-UHFFFAOYSA-N |
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| XLogP | -2.79 |
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| TPSA | 215.02 Ų |
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| H-Bond Donors | 7 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 401.47 |
| LogP ≤ 5 | -2.79 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 6 |
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 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]acetic acid?
The IUPAC name of 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]acetic acid (CID 22651691) is 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]acetic acid.
What is the SMILES notation for 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]acetic acid?
The canonical SMILES for 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]acetic acid is CC(NC(=O)C(NC(=O)C(N)CCCN=C(N)N)C(C)C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]acetic acid?
The InChIKey is LNWGYUDPJQHVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N7O5/c1-8(2)12(15(28)22-9(3)13(26)21-7-11(24)25)23-14(27)10(17)5-4-6-20-16(18)19/h8-10,12H,4-7,17H2,1-3H3,(H,21,26)(H,22,28)(H,23,27)(H,24,25)(H4,18,19,20).
What are the key properties of 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]acetic acid?
2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]acetic acid has a molecular weight of 401.47 g/mol, XLogP of -2.79, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]acetic acid is sourced from PubChem (CID 22651691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).