About 3-[[amino-[[4-[3-[[amino-[(4-amino-2-methylbutan-2-yl)amino]methylidene]amino]propanoylamino]-2-methylbutan-2-yl]amino]methylidene]amino]propanamide
3-[[amino-[[4-[3-[[amino-[(4-amino-2-methylbutan-2-yl)amino]methylidene]amino]propanoylamino]-2-methylbutan-2-yl]amino]methylidene]amino]propanamide (PubChem CID 169260828) has the molecular formula C18H39N9O2
and a molecular weight of 413.57 g/mol. Its IUPAC name is 3-[[amino-[[4-[3-[[amino-[(4-amino-2-methylbutan-2-yl)amino]methylidene]amino]propanoylamino]-2-methylbutan-2-yl]amino]methylidene]amino]propanamide.
Molecular Properties
| Compound Name | 3-[[amino-[[4-[3-[[amino-[(4-amino-2-methylbutan-2-yl)amino]methylidene]amino]propanoylamino]-2-methylbutan-2-yl]amino]methylidene]amino]propanamide |
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| PubChem CID | 169260828 |
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| Molecular Formula | C18H39N9O2 |
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| Molecular Weight | 413.57 g/mol |
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| Exact Mass | 413.32 |
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| IUPAC Name | 3-[[amino-[[4-[3-[[amino-[(4-amino-2-methylbutan-2-yl)amino]methylidene]amino]propanoylamino]-2-methylbutan-2-yl]amino]methylidene]amino]propanamide |
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| SMILES | CC(C)(CCN)N/C(N)=N/CCC(=O)NCCC(C)(C)N/C(N)=N/CCC(N)=O |
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| InChI | InChI=1S/C18H39N9O2/c1-17(2,7-9-19)26-16(22)25-11-6-14(29)23-12-8-18(3,4)27-15(21)24-10-5-13(20)28/h5-12,19H2,1-4H3,(H2,20,28)(H,23,29)(H3,21,24,27)(H3,22,25,26) |
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| InChIKey | NREIHAJBHBDCBQ-UHFFFAOYSA-N |
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| XLogP | -1.53 |
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| TPSA | 199.03 Ų |
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| H-Bond Donors | 7 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 413.57 |
| LogP ≤ 5 | -1.53 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Analyze 3-[[amino-[[4-[3-[[amino-[(4-amino-2-methylbutan-2-yl)amino]methylidene]amino]propanoylamino]-2-methylbutan-2-yl]amino]methylidene]amino]propanamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[[amino-[[4-[3-[[amino-[(4-amino-2-methylbutan-2-yl)amino]methylidene]amino]propanoylamino]-2-methylbutan-2-yl]amino]methylidene]amino]propanamide?
The IUPAC name of 3-[[amino-[[4-[3-[[amino-[(4-amino-2-methylbutan-2-yl)amino]methylidene]amino]propanoylamino]-2-methylbutan-2-yl]amino]methylidene]amino]propanamide (CID 169260828) is 3-[[amino-[[4-[3-[[amino-[(4-amino-2-methylbutan-2-yl)amino]methylidene]amino]propanoylamino]-2-methylbutan-2-yl]amino]methylidene]amino]propanamide.
What is the SMILES notation for 3-[[amino-[[4-[3-[[amino-[(4-amino-2-methylbutan-2-yl)amino]methylidene]amino]propanoylamino]-2-methylbutan-2-yl]amino]methylidene]amino]propanamide?
The canonical SMILES for 3-[[amino-[[4-[3-[[amino-[(4-amino-2-methylbutan-2-yl)amino]methylidene]amino]propanoylamino]-2-methylbutan-2-yl]amino]methylidene]amino]propanamide is CC(C)(CCN)N/C(N)=N/CCC(=O)NCCC(C)(C)N/C(N)=N/CCC(N)=O.
What is the InChIKey of 3-[[amino-[[4-[3-[[amino-[(4-amino-2-methylbutan-2-yl)amino]methylidene]amino]propanoylamino]-2-methylbutan-2-yl]amino]methylidene]amino]propanamide?
The InChIKey is NREIHAJBHBDCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N9O2/c1-17(2,7-9-19)26-16(22)25-11-6-14(29)23-12-8-18(3,4)27-15(21)24-10-5-13(20)28/h5-12,19H2,1-4H3,(H2,20,28)(H,23,29)(H3,21,24,27)(H3,22,25,26).
What are the key properties of 3-[[amino-[[4-[3-[[amino-[(4-amino-2-methylbutan-2-yl)amino]methylidene]amino]propanoylamino]-2-methylbutan-2-yl]amino]methylidene]amino]propanamide?
3-[[amino-[[4-[3-[[amino-[(4-amino-2-methylbutan-2-yl)amino]methylidene]amino]propanoylamino]-2-methylbutan-2-yl]amino]methylidene]amino]propanamide has a molecular weight of 413.57 g/mol, XLogP of -1.53, 13 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-[[4-[3-[[amino-[(4-amino-2-methylbutan-2-yl)amino]methylidene]amino]propanoylamino]-2-methylbutan-2-yl]amino]methylidene]amino]propanamide is sourced from PubChem (CID 169260828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).