About (2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
(2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 127032259) has the molecular formula C17H23BrN6O4
and a molecular weight of 455.31 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide.
Molecular Properties
| Compound Name | (2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide |
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| PubChem CID | 127032259 |
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| Molecular Formula | C17H23BrN6O4 |
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| Molecular Weight | 455.31 g/mol |
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| Exact Mass | 454.10 |
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| IUPAC Name | (2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide |
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| SMILES | Cn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1Br |
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| InChI | InChI=1S/C17H23BrN6O4/c1-23-8-9(20-17(23)18)7-11(22-15(27)10-4-5-13(25)21-10)16(28)24-6-2-3-12(24)14(19)26/h8,10-12H,2-7H2,1H3,(H2,19,26)(H,21,25)(H,22,27)/t10-,11-,12-/m0/s1 |
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| InChIKey | XXLSGXOKOYWUNH-SRVKXCTJSA-N |
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| XLogP | -1.04 |
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| TPSA | 139.42 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 28 |
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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 | 455.31 |
| LogP ≤ 5 | -1.04 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze (2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 127032259) is (2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide is Cn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1Br.
What is the InChIKey of (2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is XXLSGXOKOYWUNH-SRVKXCTJSA-N. The full InChI is InChI=1S/C17H23BrN6O4/c1-23-8-9(20-17(23)18)7-11(22-15(27)10-4-5-13(25)21-10)16(28)24-6-2-3-12(24)14(19)26/h8,10-12H,2-7H2,1H3,(H2,19,26)(H,21,25)(H,22,27)/t10-,11-,12-/m0/s1.
What are the key properties of (2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 455.31 g/mol, XLogP of -1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 127032259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).