About (4R)-4-[[3-(3-aminopyrrolidin-1-yl)-5-phenylpentyl]amino]-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoic acid
(4R)-4-[[3-(3-aminopyrrolidin-1-yl)-5-phenylpentyl]amino]-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoic acid (PubChem CID 155708648) has the molecular formula C28H37F3N4O3
and a molecular weight of 534.62 g/mol. Its IUPAC name is (4R)-4-[[3-(3-aminopyrrolidin-1-yl)-5-phenylpentyl]amino]-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoic acid.
Molecular Properties
| Compound Name | (4R)-4-[[3-(3-aminopyrrolidin-1-yl)-5-phenylpentyl]amino]-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoic acid |
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| PubChem CID | 155708648 |
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| Molecular Formula | C28H37F3N4O3 |
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| Molecular Weight | 534.62 g/mol |
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| Exact Mass | 534.28 |
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| IUPAC Name | (4R)-4-[[3-(3-aminopyrrolidin-1-yl)-5-phenylpentyl]amino]-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoic acid |
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| SMILES | NC1CCN(C(CCN[C@H](CCC(=O)O)C(=O)NCc2ccc(C(F)(F)F)cc2)CCc2ccccc2)C1 |
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| InChI | InChI=1S/C28H37F3N4O3/c29-28(30,31)22-9-6-21(7-10-22)18-34-27(38)25(12-13-26(36)37)33-16-14-24(35-17-15-23(32)19-35)11-8-20-4-2-1-3-5-20/h1-7,9-10,23-25,33H,8,11-19,32H2,(H,34,38)(H,36,37)/t23?,24?,25-/m1/s1 |
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| InChIKey | JJSRIYFQVWRFRP-DDJHWDJXSA-N |
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| XLogP | 3.57 |
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| TPSA | 107.69 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 534.62 |
| LogP ≤ 5 | 3.57 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (4R)-4-[[3-(3-aminopyrrolidin-1-yl)-5-phenylpentyl]amino]-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoic acid?
The IUPAC name of (4R)-4-[[3-(3-aminopyrrolidin-1-yl)-5-phenylpentyl]amino]-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoic acid (CID 155708648) is (4R)-4-[[3-(3-aminopyrrolidin-1-yl)-5-phenylpentyl]amino]-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoic acid.
What is the SMILES notation for (4R)-4-[[3-(3-aminopyrrolidin-1-yl)-5-phenylpentyl]amino]-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoic acid?
The canonical SMILES for (4R)-4-[[3-(3-aminopyrrolidin-1-yl)-5-phenylpentyl]amino]-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoic acid is NC1CCN(C(CCN[C@H](CCC(=O)O)C(=O)NCc2ccc(C(F)(F)F)cc2)CCc2ccccc2)C1.
What is the InChIKey of (4R)-4-[[3-(3-aminopyrrolidin-1-yl)-5-phenylpentyl]amino]-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoic acid?
The InChIKey is JJSRIYFQVWRFRP-DDJHWDJXSA-N. The full InChI is InChI=1S/C28H37F3N4O3/c29-28(30,31)22-9-6-21(7-10-22)18-34-27(38)25(12-13-26(36)37)33-16-14-24(35-17-15-23(32)19-35)11-8-20-4-2-1-3-5-20/h1-7,9-10,23-25,33H,8,11-19,32H2,(H,34,38)(H,36,37)/t23?,24?,25-/m1/s1.
What are the key properties of (4R)-4-[[3-(3-aminopyrrolidin-1-yl)-5-phenylpentyl]amino]-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoic acid?
(4R)-4-[[3-(3-aminopyrrolidin-1-yl)-5-phenylpentyl]amino]-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoic acid has a molecular weight of 534.62 g/mol, XLogP of 3.57, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[3-(3-aminopyrrolidin-1-yl)-5-phenylpentyl]amino]-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoic acid is sourced from PubChem (CID 155708648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).