About (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]butan-2-yl]butanamide
(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]butan-2-yl]butanamide (PubChem CID 15948445) has the molecular formula C22H36N4O2
and a molecular weight of 388.56 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]butan-2-yl]butanamide.
Molecular Properties
| Compound Name | (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]butan-2-yl]butanamide |
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| PubChem CID | 15948445 |
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| Molecular Formula | C22H36N4O2 |
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| Molecular Weight | 388.56 g/mol |
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| Exact Mass | 388.28 |
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| IUPAC Name | (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]butan-2-yl]butanamide |
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| SMILES | CC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1CNCCc1ccccc1)C(C)C |
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| InChI | InChI=1S/C22H36N4O2/c1-4-19(23)21(27)25-20(16(2)3)22(28)26-14-8-11-18(26)15-24-13-12-17-9-6-5-7-10-17/h5-7,9-10,16,18-20,24H,4,8,11-15,23H2,1-3H3,(H,25,27)/t18-,19-,20-/m0/s1 |
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| InChIKey | RQFYJYCTVCVAAA-UFYCRDLUSA-N |
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| XLogP | 1.69 |
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| TPSA | 87.46 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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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 | 388.56 |
| LogP ≤ 5 | 1.69 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]butan-2-yl]butanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]butan-2-yl]butanamide (CID 15948445) is (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]butan-2-yl]butanamide is CC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1CNCCc1ccccc1)C(C)C.
What is the InChIKey of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]butan-2-yl]butanamide?
The InChIKey is RQFYJYCTVCVAAA-UFYCRDLUSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-4-19(23)21(27)25-20(16(2)3)22(28)26-14-8-11-18(26)15-24-13-12-17-9-6-5-7-10-17/h5-7,9-10,16,18-20,24H,4,8,11-15,23H2,1-3H3,(H,25,27)/t18-,19-,20-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]butan-2-yl]butanamide?
(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]butan-2-yl]butanamide has a molecular weight of 388.56 g/mol, XLogP of 1.69, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]butan-2-yl]butanamide is sourced from PubChem (CID 15948445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).