About (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 54767557) has the molecular formula C15H29N7O4
and a molecular weight of 371.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide.
Molecular Properties
| Compound Name | (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide |
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| PubChem CID | 54767557 |
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| Molecular Formula | C15H29N7O4 |
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| Molecular Weight | 371.44 g/mol |
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| Exact Mass | 371.23 |
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| IUPAC Name | (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide |
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| SMILES | CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(C)=O)C(N)=O |
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| InChI | InChI=1S/C15H29N7O4/c1-4-10(12(16)24)21-14(26)11(6-5-7-19-15(17)18)22-13(25)8(2)20-9(3)23/h8,10-11H,4-7H2,1-3H3,(H2,16,24)(H,20,23)(H,21,26)(H,22,25)(H4,17,18,19)/t8-,10-,11-/m0/s1 |
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| InChIKey | VPZLHLRLYFFDHB-LSJOCFKGSA-N |
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| XLogP | -2.57 |
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| TPSA | 194.79 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 371.44 |
| LogP ≤ 5 | -2.57 |
| 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-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 54767557) is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide is CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(C)=O)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is VPZLHLRLYFFDHB-LSJOCFKGSA-N. The full InChI is InChI=1S/C15H29N7O4/c1-4-10(12(16)24)21-14(26)11(6-5-7-19-15(17)18)22-13(25)8(2)20-9(3)23/h8,10-11H,4-7H2,1-3H3,(H2,16,24)(H,20,23)(H,21,26)(H,22,25)(H4,17,18,19)/t8-,10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide?
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 371.44 g/mol, XLogP of -2.57, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 54767557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).