About ethyl 4-[(2S)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
ethyl 4-[(2S)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 24830915) has the molecular formula C32H43N5O7
and a molecular weight of 609.72 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | ethyl 4-[(2S)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate |
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| PubChem CID | 24830915 |
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| Molecular Formula | C32H43N5O7 |
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| Molecular Weight | 609.72 g/mol |
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| Exact Mass | 609.32 |
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| IUPAC Name | ethyl 4-[(2S)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate |
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| SMILES | CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(N3CC[C@@H](O)C3)cc(-c3ccccc3)n2)CC1 |
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| InChI | InChI=1S/C32H43N5O7/c1-5-43-31(42)36-17-15-35(16-18-36)30(41)25(11-12-28(39)44-32(2,3)4)34-29(40)27-20-23(37-14-13-24(38)21-37)19-26(33-27)22-9-7-6-8-10-22/h6-10,19-20,24-25,38H,5,11-18,21H2,1-4H3,(H,34,40)/t24-,25+/m1/s1 |
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| InChIKey | FFKHUEJWPZTDAH-RPBOFIJWSA-N |
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| XLogP | 2.84 |
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| TPSA | 141.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 609.72 |
| LogP ≤ 5 | 2.84 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze ethyl 4-[(2S)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of ethyl 4-[(2S)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 24830915) is ethyl 4-[(2S)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(N3CC[C@@H](O)C3)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of ethyl 4-[(2S)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
The InChIKey is FFKHUEJWPZTDAH-RPBOFIJWSA-N. The full InChI is InChI=1S/C32H43N5O7/c1-5-43-31(42)36-17-15-35(16-18-36)30(41)25(11-12-28(39)44-32(2,3)4)34-29(40)27-20-23(37-14-13-24(38)21-37)19-26(33-27)22-9-7-6-8-10-22/h6-10,19-20,24-25,38H,5,11-18,21H2,1-4H3,(H,34,40)/t24-,25+/m1/s1.
What are the key properties of ethyl 4-[(2S)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 609.72 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 24830915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).