About (2S)-2-amino-4-[4-(aminomethyl)piperidin-1-yl]-4-oxo-N-[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]butanamide
(2S)-2-amino-4-[4-(aminomethyl)piperidin-1-yl]-4-oxo-N-[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]butanamide (PubChem CID 59366866) has the molecular formula C27H34F3N5O3
and a molecular weight of 533.60 g/mol. Its IUPAC name is (2S)-2-amino-4-[4-(aminomethyl)piperidin-1-yl]-4-oxo-N-[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]butanamide.
Molecular Properties
| Compound Name | (2S)-2-amino-4-[4-(aminomethyl)piperidin-1-yl]-4-oxo-N-[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]butanamide |
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| PubChem CID | 59366866 |
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| Molecular Formula | C27H34F3N5O3 |
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| Molecular Weight | 533.60 g/mol |
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| Exact Mass | 533.26 |
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| IUPAC Name | (2S)-2-amino-4-[4-(aminomethyl)piperidin-1-yl]-4-oxo-N-[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]butanamide |
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| SMILES | NCC1CCN(C(=O)C[C@H](N)C(=O)N[C@@H](CCc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1 |
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| InChI | InChI=1S/C27H34F3N5O3/c28-27(29,30)20-7-4-8-21(15-20)33-26(38)23(10-9-18-5-2-1-3-6-18)34-25(37)22(32)16-24(36)35-13-11-19(17-31)12-14-35/h1-8,15,19,22-23H,9-14,16-17,31-32H2,(H,33,38)(H,34,37)/t22-,23-/m0/s1 |
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| InChIKey | LMKXAUNMYMPGCL-GOTSBHOMSA-N |
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| XLogP | 2.68 |
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| TPSA | 130.55 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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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 | 533.60 |
| LogP ≤ 5 | 2.68 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze (2S)-2-amino-4-[4-(aminomethyl)piperidin-1-yl]-4-oxo-N-[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]butanamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-amino-4-[4-(aminomethyl)piperidin-1-yl]-4-oxo-N-[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]butanamide?
The IUPAC name of (2S)-2-amino-4-[4-(aminomethyl)piperidin-1-yl]-4-oxo-N-[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]butanamide (CID 59366866) is (2S)-2-amino-4-[4-(aminomethyl)piperidin-1-yl]-4-oxo-N-[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-amino-4-[4-(aminomethyl)piperidin-1-yl]-4-oxo-N-[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-amino-4-[4-(aminomethyl)piperidin-1-yl]-4-oxo-N-[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]butanamide is NCC1CCN(C(=O)C[C@H](N)C(=O)N[C@@H](CCc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (2S)-2-amino-4-[4-(aminomethyl)piperidin-1-yl]-4-oxo-N-[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]butanamide?
The InChIKey is LMKXAUNMYMPGCL-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H34F3N5O3/c28-27(29,30)20-7-4-8-21(15-20)33-26(38)23(10-9-18-5-2-1-3-6-18)34-25(37)22(32)16-24(36)35-13-11-19(17-31)12-14-35/h1-8,15,19,22-23H,9-14,16-17,31-32H2,(H,33,38)(H,34,37)/t22-,23-/m0/s1.
What are the key properties of (2S)-2-amino-4-[4-(aminomethyl)piperidin-1-yl]-4-oxo-N-[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]butanamide?
(2S)-2-amino-4-[4-(aminomethyl)piperidin-1-yl]-4-oxo-N-[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]butanamide has a molecular weight of 533.60 g/mol, XLogP of 2.68, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[4-(aminomethyl)piperidin-1-yl]-4-oxo-N-[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]butanamide is sourced from PubChem (CID 59366866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).