About (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 54766151) has the molecular formula C16H31N7O4
and a molecular weight of 385.47 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide.
Molecular Properties
| Compound Name | (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide |
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| PubChem CID | 54766151 |
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| Molecular Formula | C16H31N7O4 |
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| Molecular Weight | 385.47 g/mol |
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| Exact Mass | 385.24 |
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| IUPAC Name | (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide |
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| SMILES | CCCC(=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/C16H31N7O4/c1-4-6-12(24)21-10(3)14(26)23-11(7-5-8-20-16(18)19)15(27)22-9(2)13(17)25/h9-11H,4-8H2,1-3H3,(H2,17,25)(H,21,24)(H,22,27)(H,23,26)(H4,18,19,20)/t9-,10-,11-/m0/s1 |
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| InChIKey | GFWOUOAPPPWLRP-DCAQKATOSA-N |
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| XLogP | -2.18 |
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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 | 12 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 385.47 |
| LogP ≤ 5 | -2.18 |
| 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-(butanoylamino)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 54766151) is (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide is CCCC(=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)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is GFWOUOAPPPWLRP-DCAQKATOSA-N. The full InChI is InChI=1S/C16H31N7O4/c1-4-6-12(24)21-10(3)14(26)23-11(7-5-8-20-16(18)19)15(27)22-9(2)13(17)25/h9-11H,4-8H2,1-3H3,(H2,17,25)(H,21,24)(H,22,27)(H,23,26)(H4,18,19,20)/t9-,10-,11-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 385.47 g/mol, XLogP of -2.18, 12 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-(butanoylamino)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 54766151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).