About (2S)-N-[(3S)-5-amino-1-(1-methylimidazol-4-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
(2S)-N-[(3S)-5-amino-1-(1-methylimidazol-4-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 172554849) has the molecular formula C25H26F3N5O4
and a molecular weight of 517.51 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-amino-1-(1-methylimidazol-4-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
Molecular Properties
| Compound Name | (2S)-N-[(3S)-5-amino-1-(1-methylimidazol-4-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide |
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| PubChem CID | 172554849 |
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| Molecular Formula | C25H26F3N5O4 |
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| Molecular Weight | 517.51 g/mol |
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| Exact Mass | 517.19 |
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| IUPAC Name | (2S)-N-[(3S)-5-amino-1-(1-methylimidazol-4-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide |
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| SMILES | Cn1cnc(C#C[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)C2(c3ccc(OC(F)(F)F)cc3)CC2)c1 |
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| InChI | InChI=1S/C25H26F3N5O4/c1-32-14-18(30-15-32)7-6-17(13-21(29)34)31-22(35)20-3-2-12-33(20)23(36)24(10-11-24)16-4-8-19(9-5-16)37-25(26,27)28/h4-5,8-9,14-15,17,20H,2-3,10-13H2,1H3,(H2,29,34)(H,31,35)/t17-,20+/m1/s1 |
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| InChIKey | RCTKGPUFAGHXBC-XLIONFOSSA-N |
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| XLogP | 1.75 |
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| TPSA | 119.55 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 517.51 |
| LogP ≤ 5 | 1.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze (2S)-N-[(3S)-5-amino-1-(1-methylimidazol-4-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-N-[(3S)-5-amino-1-(1-methylimidazol-4-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(3S)-5-amino-1-(1-methylimidazol-4-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 172554849) is (2S)-N-[(3S)-5-amino-1-(1-methylimidazol-4-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3S)-5-amino-1-(1-methylimidazol-4-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(3S)-5-amino-1-(1-methylimidazol-4-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide is Cn1cnc(C#C[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)C2(c3ccc(OC(F)(F)F)cc3)CC2)c1.
What is the InChIKey of (2S)-N-[(3S)-5-amino-1-(1-methylimidazol-4-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is RCTKGPUFAGHXBC-XLIONFOSSA-N. The full InChI is InChI=1S/C25H26F3N5O4/c1-32-14-18(30-15-32)7-6-17(13-21(29)34)31-22(35)20-3-2-12-33(20)23(36)24(10-11-24)16-4-8-19(9-5-16)37-25(26,27)28/h4-5,8-9,14-15,17,20H,2-3,10-13H2,1H3,(H2,29,34)(H,31,35)/t17-,20+/m1/s1.
What are the key properties of (2S)-N-[(3S)-5-amino-1-(1-methylimidazol-4-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S)-N-[(3S)-5-amino-1-(1-methylimidazol-4-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 517.51 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-5-amino-1-(1-methylimidazol-4-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 172554849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).