About (4S)-5-amino-5-oxo-4-[[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethyl]amino]pentanoic acid
(4S)-5-amino-5-oxo-4-[[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethyl]amino]pentanoic acid (PubChem CID 167133796) has the molecular formula C21H28N4O5
and a molecular weight of 416.48 g/mol. Its IUPAC name is (4S)-5-amino-5-oxo-4-[[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethyl]amino]pentanoic acid.
Molecular Properties
| Compound Name | (4S)-5-amino-5-oxo-4-[[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethyl]amino]pentanoic acid |
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| PubChem CID | 167133796 |
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| Molecular Formula | C21H28N4O5 |
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| Molecular Weight | 416.48 g/mol |
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| Exact Mass | 416.21 |
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| IUPAC Name | (4S)-5-amino-5-oxo-4-[[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethyl]amino]pentanoic acid |
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| SMILES | NC(=O)[C@H](CCC(=O)O)NCC(=O)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1 |
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| InChI | InChI=1S/C21H28N4O5/c22-20(29)17(6-7-19(27)28)23-13-18(26)24-8-10-25(11-9-24)21(30)16-12-15(16)14-4-2-1-3-5-14/h1-5,15-17,23H,6-13H2,(H2,22,29)(H,27,28)/t15-,16+,17-/m0/s1 |
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| InChIKey | KAVYKTDSYSUCBK-BBWFWOEESA-N |
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| XLogP | -0.23 |
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| TPSA | 133.04 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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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 | 416.48 |
| LogP ≤ 5 | -0.23 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (4S)-5-amino-5-oxo-4-[[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethyl]amino]pentanoic acid?
The IUPAC name of (4S)-5-amino-5-oxo-4-[[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethyl]amino]pentanoic acid (CID 167133796) is (4S)-5-amino-5-oxo-4-[[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethyl]amino]pentanoic acid.
What is the SMILES notation for (4S)-5-amino-5-oxo-4-[[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethyl]amino]pentanoic acid?
The canonical SMILES for (4S)-5-amino-5-oxo-4-[[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethyl]amino]pentanoic acid is NC(=O)[C@H](CCC(=O)O)NCC(=O)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1.
What is the InChIKey of (4S)-5-amino-5-oxo-4-[[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethyl]amino]pentanoic acid?
The InChIKey is KAVYKTDSYSUCBK-BBWFWOEESA-N. The full InChI is InChI=1S/C21H28N4O5/c22-20(29)17(6-7-19(27)28)23-13-18(26)24-8-10-25(11-9-24)21(30)16-12-15(16)14-4-2-1-3-5-14/h1-5,15-17,23H,6-13H2,(H2,22,29)(H,27,28)/t15-,16+,17-/m0/s1.
What are the key properties of (4S)-5-amino-5-oxo-4-[[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethyl]amino]pentanoic acid?
(4S)-5-amino-5-oxo-4-[[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethyl]amino]pentanoic acid has a molecular weight of 416.48 g/mol, XLogP of -0.23, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-5-oxo-4-[[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethyl]amino]pentanoic acid is sourced from PubChem (CID 167133796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).