About (2S)-2-amino-N-[(2S)-1-(2-benzoyl-4-chloro-N-methylanilino)-1-oxopropan-2-yl]-3-phenylpropanamide;hydrochloride
(2S)-2-amino-N-[(2S)-1-(2-benzoyl-4-chloro-N-methylanilino)-1-oxopropan-2-yl]-3-phenylpropanamide;hydrochloride (PubChem CID 70563004) has the molecular formula C26H27Cl2N3O3
and a molecular weight of 500.43 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-(2-benzoyl-4-chloro-N-methylanilino)-1-oxopropan-2-yl]-3-phenylpropanamide;hydrochloride.
Molecular Properties
| Compound Name | (2S)-2-amino-N-[(2S)-1-(2-benzoyl-4-chloro-N-methylanilino)-1-oxopropan-2-yl]-3-phenylpropanamide;hydrochloride |
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| PubChem CID | 70563004 |
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| Molecular Formula | C26H27Cl2N3O3 |
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| Molecular Weight | 500.43 g/mol |
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| Exact Mass | 499.14 |
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| IUPAC Name | (2S)-2-amino-N-[(2S)-1-(2-benzoyl-4-chloro-N-methylanilino)-1-oxopropan-2-yl]-3-phenylpropanamide;hydrochloride |
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| SMILES | C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1.Cl |
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| InChI | InChI=1S/C26H26ClN3O3.ClH/c1-17(29-25(32)22(28)15-18-9-5-3-6-10-18)26(33)30(2)23-14-13-20(27)16-21(23)24(31)19-11-7-4-8-12-19;/h3-14,16-17,22H,15,28H2,1-2H3,(H,29,32);1H/t17-,22-;/m0./s1 |
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| InChIKey | JMSRLCRJDCQLAK-ZLLYMXMVSA-N |
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| XLogP | 4.03 |
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| TPSA | 92.50 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.43 |
| LogP ≤ 5 | 4.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-(2-benzoyl-4-chloro-N-methylanilino)-1-oxopropan-2-yl]-3-phenylpropanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-(2-benzoyl-4-chloro-N-methylanilino)-1-oxopropan-2-yl]-3-phenylpropanamide;hydrochloride (CID 70563004) is (2S)-2-amino-N-[(2S)-1-(2-benzoyl-4-chloro-N-methylanilino)-1-oxopropan-2-yl]-3-phenylpropanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-(2-benzoyl-4-chloro-N-methylanilino)-1-oxopropan-2-yl]-3-phenylpropanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-(2-benzoyl-4-chloro-N-methylanilino)-1-oxopropan-2-yl]-3-phenylpropanamide;hydrochloride is C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1.Cl.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-(2-benzoyl-4-chloro-N-methylanilino)-1-oxopropan-2-yl]-3-phenylpropanamide;hydrochloride?
The InChIKey is JMSRLCRJDCQLAK-ZLLYMXMVSA-N. The full InChI is InChI=1S/C26H26ClN3O3.ClH/c1-17(29-25(32)22(28)15-18-9-5-3-6-10-18)26(33)30(2)23-14-13-20(27)16-21(23)24(31)19-11-7-4-8-12-19;/h3-14,16-17,22H,15,28H2,1-2H3,(H,29,32);1H/t17-,22-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-(2-benzoyl-4-chloro-N-methylanilino)-1-oxopropan-2-yl]-3-phenylpropanamide;hydrochloride?
(2S)-2-amino-N-[(2S)-1-(2-benzoyl-4-chloro-N-methylanilino)-1-oxopropan-2-yl]-3-phenylpropanamide;hydrochloride has a molecular weight of 500.43 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-(2-benzoyl-4-chloro-N-methylanilino)-1-oxopropan-2-yl]-3-phenylpropanamide;hydrochloride is sourced from PubChem (CID 70563004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).