About tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-[(2-iodoacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]propanoate
tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-[(2-iodoacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]propanoate (PubChem CID 90680369) has the molecular formula C23H41IN4O7
and a molecular weight of 612.51 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-[(2-iodoacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]propanoate.
Molecular Properties
| Compound Name | tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-[(2-iodoacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]propanoate |
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| PubChem CID | 90680369 |
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| Molecular Formula | C23H41IN4O7 |
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| Molecular Weight | 612.51 g/mol |
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| Exact Mass | 612.20 |
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| IUPAC Name | tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-[(2-iodoacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]propanoate |
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| SMILES | C[C@@H](NC(=O)[C@H](CCCCNC(=O)CI)NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C23H41IN4O7/c1-14(18(30)27-15(2)20(32)34-22(3,4)5)26-19(31)16(28-21(33)35-23(6,7)8)11-9-10-12-25-17(29)13-24/h14-16H,9-13H2,1-8H3,(H,25,29)(H,26,31)(H,27,30)(H,28,33)/t14-,15-,16+/m1/s1 |
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| InChIKey | ZSCIKCOIAUTEIP-OAGGEKHMSA-N |
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| XLogP | 1.95 |
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| TPSA | 151.93 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 612.51 |
| LogP ≤ 5 | 1.95 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Analyze tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-[(2-iodoacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]propanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-[(2-iodoacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-[(2-iodoacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]propanoate (CID 90680369) is tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-[(2-iodoacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-[(2-iodoacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-[(2-iodoacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]propanoate is C[C@@H](NC(=O)[C@H](CCCCNC(=O)CI)NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-[(2-iodoacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is ZSCIKCOIAUTEIP-OAGGEKHMSA-N. The full InChI is InChI=1S/C23H41IN4O7/c1-14(18(30)27-15(2)20(32)34-22(3,4)5)26-19(31)16(28-21(33)35-23(6,7)8)11-9-10-12-25-17(29)13-24/h14-16H,9-13H2,1-8H3,(H,25,29)(H,26,31)(H,27,30)(H,28,33)/t14-,15-,16+/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-[(2-iodoacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]propanoate?
tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-[(2-iodoacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 612.51 g/mol, XLogP of 1.95, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-[(2-iodoacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 90680369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).