About (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)-3-phenylpropanamide
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)-3-phenylpropanamide (PubChem CID 91074867) has the molecular formula C22H23N5O6
and a molecular weight of 453.46 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)-3-phenylpropanamide.
Molecular Properties
| Compound Name | (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)-3-phenylpropanamide |
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| PubChem CID | 91074867 |
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| Molecular Formula | C22H23N5O6 |
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| Molecular Weight | 453.46 g/mol |
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| Exact Mass | 453.16 |
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| IUPAC Name | (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)-3-phenylpropanamide |
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| SMILES | C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(c1ccc([N+](=O)[O-])cc1)n1c(O)ccc1O |
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| InChI | InChI=1S/C22H23N5O6/c1-14(23)21(30)24-18(13-15-5-3-2-4-6-15)22(31)25(26-19(28)11-12-20(26)29)16-7-9-17(10-8-16)27(32)33/h2-12,14,18,28-29H,13,23H2,1H3,(H,24,30)/t14-,18-/m0/s1 |
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| InChIKey | OZSOYHPAZAWLCV-KSSFIOAISA-N |
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| XLogP | 1.68 |
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| TPSA | 163.96 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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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 | 453.46 |
| LogP ≤ 5 | 1.68 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)-3-phenylpropanamide (CID 91074867) is (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)-3-phenylpropanamide is C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(c1ccc([N+](=O)[O-])cc1)n1c(O)ccc1O.
What is the InChIKey of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)-3-phenylpropanamide?
The InChIKey is OZSOYHPAZAWLCV-KSSFIOAISA-N. The full InChI is InChI=1S/C22H23N5O6/c1-14(23)21(30)24-18(13-15-5-3-2-4-6-15)22(31)25(26-19(28)11-12-20(26)29)16-7-9-17(10-8-16)27(32)33/h2-12,14,18,28-29H,13,23H2,1H3,(H,24,30)/t14-,18-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)-3-phenylpropanamide?
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)-3-phenylpropanamide has a molecular weight of 453.46 g/mol, XLogP of 1.68, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)-3-phenylpropanamide is sourced from PubChem (CID 91074867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).