About (2R)-2-[(2-aminoacetyl)amino]-N-[2-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyldisulfanyl]ethyl]propanamide
(2R)-2-[(2-aminoacetyl)amino]-N-[2-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyldisulfanyl]ethyl]propanamide (PubChem CID 3088295) has the molecular formula C14H28N6O4S2
and a molecular weight of 408.55 g/mol. Its IUPAC name is (2R)-2-[(2-aminoacetyl)amino]-N-[2-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyldisulfanyl]ethyl]propanamide.
Molecular Properties
| Compound Name | (2R)-2-[(2-aminoacetyl)amino]-N-[2-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyldisulfanyl]ethyl]propanamide |
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| PubChem CID | 3088295 |
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| Molecular Formula | C14H28N6O4S2 |
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| Molecular Weight | 408.55 g/mol |
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| Exact Mass | 408.16 |
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| IUPAC Name | (2R)-2-[(2-aminoacetyl)amino]-N-[2-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyldisulfanyl]ethyl]propanamide |
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| SMILES | C[C@H](NC(=O)CN)C(=O)NCCSSCCNC(=O)[C@@H](C)NC(=O)CN |
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| InChI | InChI=1S/C14H28N6O4S2/c1-9(19-11(21)7-15)13(23)17-3-5-25-26-6-4-18-14(24)10(2)20-12(22)8-16/h9-10H,3-8,15-16H2,1-2H3,(H,17,23)(H,18,24)(H,19,21)(H,20,22)/t9-,10+ |
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| InChIKey | CZUNOAVDFOPJAM-AOOOYVTPSA-N |
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| XLogP | -2.47 |
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| TPSA | 168.44 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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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 | 408.55 |
| LogP ≤ 5 | -2.47 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2R)-2-[(2-aminoacetyl)amino]-N-[2-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyldisulfanyl]ethyl]propanamide?
The IUPAC name of (2R)-2-[(2-aminoacetyl)amino]-N-[2-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyldisulfanyl]ethyl]propanamide (CID 3088295) is (2R)-2-[(2-aminoacetyl)amino]-N-[2-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyldisulfanyl]ethyl]propanamide.
What is the SMILES notation for (2R)-2-[(2-aminoacetyl)amino]-N-[2-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyldisulfanyl]ethyl]propanamide?
The canonical SMILES for (2R)-2-[(2-aminoacetyl)amino]-N-[2-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyldisulfanyl]ethyl]propanamide is C[C@H](NC(=O)CN)C(=O)NCCSSCCNC(=O)[C@@H](C)NC(=O)CN.
What is the InChIKey of (2R)-2-[(2-aminoacetyl)amino]-N-[2-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyldisulfanyl]ethyl]propanamide?
The InChIKey is CZUNOAVDFOPJAM-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H28N6O4S2/c1-9(19-11(21)7-15)13(23)17-3-5-25-26-6-4-18-14(24)10(2)20-12(22)8-16/h9-10H,3-8,15-16H2,1-2H3,(H,17,23)(H,18,24)(H,19,21)(H,20,22)/t9-,10+.
What are the key properties of (2R)-2-[(2-aminoacetyl)amino]-N-[2-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyldisulfanyl]ethyl]propanamide?
(2R)-2-[(2-aminoacetyl)amino]-N-[2-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyldisulfanyl]ethyl]propanamide has a molecular weight of 408.55 g/mol, XLogP of -2.47, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-aminoacetyl)amino]-N-[2-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyldisulfanyl]ethyl]propanamide is sourced from PubChem (CID 3088295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).