About (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 46864279) has the molecular formula C14H27N7O4
and a molecular weight of 357.42 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.
Molecular Properties
| Compound Name | (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide |
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| PubChem CID | 46864279 |
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| Molecular Formula | C14H27N7O4 |
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| Molecular Weight | 357.42 g/mol |
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| Exact Mass | 357.21 |
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| IUPAC Name | (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide |
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| SMILES | CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(N)=O |
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| InChI | InChI=1S/C14H27N7O4/c1-7(11(15)23)20-13(25)10(5-4-6-18-14(16)17)21-12(24)8(2)19-9(3)22/h7-8,10H,4-6H2,1-3H3,(H2,15,23)(H,19,22)(H,20,25)(H,21,24)(H4,16,17,18)/t7-,8-,10-/m0/s1 |
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| InChIKey | ATPJZQHSTNYINS-NRPADANISA-N |
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| XLogP | -2.96 |
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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 | 10 |
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| Heavy Atoms | 25 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 357.42 |
| LogP ≤ 5 | -2.96 |
| 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-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 46864279) is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is ATPJZQHSTNYINS-NRPADANISA-N. The full InChI is InChI=1S/C14H27N7O4/c1-7(11(15)23)20-13(25)10(5-4-6-18-14(16)17)21-12(24)8(2)19-9(3)22/h7-8,10H,4-6H2,1-3H3,(H2,15,23)(H,19,22)(H,20,25)(H,21,24)(H4,16,17,18)/t7-,8-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 357.42 g/mol, XLogP of -2.96, 10 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-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 46864279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).