About (2R)-2-[[(2R)-2-amino-6-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic acid
(2R)-2-[[(2R)-2-amino-6-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic acid (PubChem CID 5492651) has the molecular formula C16H30N6O6
and a molecular weight of 402.45 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-amino-6-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic acid.
Molecular Properties
| Compound Name | (2R)-2-[[(2R)-2-amino-6-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic acid |
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| PubChem CID | 5492651 |
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| Molecular Formula | C16H30N6O6 |
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| Molecular Weight | 402.45 g/mol |
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| Exact Mass | 402.22 |
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| IUPAC Name | (2R)-2-[[(2R)-2-amino-6-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic acid |
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| SMILES | C[C@@H](NC(=O)[C@H](N)CCCCNC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)O |
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| InChI | InChI=1S/C16H30N6O6/c1-9(16(27)28)21-14(25)10(18)4-2-3-7-20-15(26)11(5-6-12(19)23)22-13(24)8-17/h9-11H,2-8,17-18H2,1H3,(H2,19,23)(H,20,26)(H,21,25)(H,22,24)(H,27,28)/t9-,10-,11+/m1/s1 |
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| InChIKey | IJFLDLYNHBRNLJ-MXWKQRLJSA-N |
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| XLogP | -3.10 |
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| TPSA | 219.73 Ų |
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| H-Bond Donors | 7 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 402.45 |
| LogP ≤ 5 | -3.10 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2R)-2-[[(2R)-2-amino-6-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(2R)-2-amino-6-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic acid (CID 5492651) is (2R)-2-[[(2R)-2-amino-6-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-2-amino-6-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-2-amino-6-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic acid is C[C@@H](NC(=O)[C@H](N)CCCCNC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)O.
What is the InChIKey of (2R)-2-[[(2R)-2-amino-6-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic acid?
The InChIKey is IJFLDLYNHBRNLJ-MXWKQRLJSA-N. The full InChI is InChI=1S/C16H30N6O6/c1-9(16(27)28)21-14(25)10(18)4-2-3-7-20-15(26)11(5-6-12(19)23)22-13(24)8-17/h9-11H,2-8,17-18H2,1H3,(H2,19,23)(H,20,26)(H,21,25)(H,22,24)(H,27,28)/t9-,10-,11+/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-amino-6-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic acid?
(2R)-2-[[(2R)-2-amino-6-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic acid has a molecular weight of 402.45 g/mol, XLogP of -3.10, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-amino-6-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 5492651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).