About (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 46889983) has the molecular formula C12H25N7O3
and a molecular weight of 315.38 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide.
Molecular Properties
| Compound Name | (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide |
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| PubChem CID | 46889983 |
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| Molecular Formula | C12H25N7O3 |
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| Molecular Weight | 315.38 g/mol |
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| Exact Mass | 315.20 |
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| IUPAC Name | (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide |
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| SMILES | C[C@H](N)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/C12H25N7O3/c1-6(13)10(21)19-8(4-3-5-17-12(15)16)11(22)18-7(2)9(14)20/h6-8H,3-5,13H2,1-2H3,(H2,14,20)(H,18,22)(H,19,21)(H4,15,16,17)/t6-,7-,8-/m0/s1 |
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| InChIKey | AQIJXACCRBWZOI-FXQIFTODSA-N |
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| XLogP | -3.14 |
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| TPSA | 191.71 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 22 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 315.38 |
| LogP ≤ 5 | -3.14 |
| 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)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 46889983) is (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide is C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is AQIJXACCRBWZOI-FXQIFTODSA-N. The full InChI is InChI=1S/C12H25N7O3/c1-6(13)10(21)19-8(4-3-5-17-12(15)16)11(22)18-7(2)9(14)20/h6-8H,3-5,13H2,1-2H3,(H2,14,20)(H,18,22)(H,19,21)(H4,15,16,17)/t6-,7-,8-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 315.38 g/mol, XLogP of -3.14, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 46889983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).