About methyl N-[(2S)-1-[(2S)-2-[5-(4-azidophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
methyl N-[(2S)-1-[(2S)-2-[5-(4-azidophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71580631) has the molecular formula C20H25N7O3
and a molecular weight of 411.47 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-(4-azidophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
Molecular Properties
| Compound Name | methyl N-[(2S)-1-[(2S)-2-[5-(4-azidophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate |
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| PubChem CID | 71580631 |
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| Molecular Formula | C20H25N7O3 |
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| Molecular Weight | 411.47 g/mol |
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| Exact Mass | 411.20 |
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| IUPAC Name | methyl N-[(2S)-1-[(2S)-2-[5-(4-azidophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate |
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| SMILES | COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(N=[N+]=[N-])cc2)[nH]1)C(C)C |
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| InChI | InChI=1S/C20H25N7O3/c1-12(2)17(24-20(29)30-3)19(28)27-10-4-5-16(27)18-22-11-15(23-18)13-6-8-14(9-7-13)25-26-21/h6-9,11-12,16-17H,4-5,10H2,1-3H3,(H,22,23)(H,24,29)/t16-,17-/m0/s1 |
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| InChIKey | QTLWLBUJOKPYEQ-IRXDYDNUSA-N |
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| XLogP | 4.06 |
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| TPSA | 136.08 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 411.47 |
| LogP ≤ 5 | 4.06 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-(4-azidophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-(4-azidophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71580631) is methyl N-[(2S)-1-[(2S)-2-[5-(4-azidophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-(4-azidophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-(4-azidophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(N=[N+]=[N-])cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-(4-azidophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is QTLWLBUJOKPYEQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H25N7O3/c1-12(2)17(24-20(29)30-3)19(28)27-10-4-5-16(27)18-22-11-15(23-18)13-6-8-14(9-7-13)25-26-21/h6-9,11-12,16-17H,4-5,10H2,1-3H3,(H,22,23)(H,24,29)/t16-,17-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-(4-azidophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-(4-azidophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 411.47 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-(4-azidophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71580631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).