About (4S)-4-[[6-(3-aminopyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
(4S)-4-[[6-(3-aminopyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 118710242) has the molecular formula C27H35N7O6
and a molecular weight of 553.62 g/mol. Its IUPAC name is (4S)-4-[[6-(3-aminopyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.
Molecular Properties
| Compound Name | (4S)-4-[[6-(3-aminopyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid |
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| PubChem CID | 118710242 |
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| Molecular Formula | C27H35N7O6 |
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| Molecular Weight | 553.62 g/mol |
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| Exact Mass | 553.26 |
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| IUPAC Name | (4S)-4-[[6-(3-aminopyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid |
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| SMILES | CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N)C3)nc(-c3ccccc3)n2)CC1 |
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| InChI | InChI=1S/C27H35N7O6/c1-2-40-27(39)33-14-12-32(13-15-33)26(38)20(8-9-23(35)36)30-25(37)21-16-22(34-11-10-19(28)17-34)31-24(29-21)18-6-4-3-5-7-18/h3-7,16,19-20H,2,8-15,17,28H2,1H3,(H,30,37)(H,35,36)/t19?,20-/m0/s1 |
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| InChIKey | WCIAJYNRRZMJGR-ANYOKISRSA-N |
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| XLogP | 0.94 |
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| TPSA | 171.29 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 553.62 |
| LogP ≤ 5 | 0.94 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of (4S)-4-[[6-(3-aminopyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[6-(3-aminopyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 118710242) is (4S)-4-[[6-(3-aminopyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[6-(3-aminopyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[6-(3-aminopyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N)C3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-4-[[6-(3-aminopyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The InChIKey is WCIAJYNRRZMJGR-ANYOKISRSA-N. The full InChI is InChI=1S/C27H35N7O6/c1-2-40-27(39)33-14-12-32(13-15-33)26(38)20(8-9-23(35)36)30-25(37)21-16-22(34-11-10-19(28)17-34)31-24(29-21)18-6-4-3-5-7-18/h3-7,16,19-20H,2,8-15,17,28H2,1H3,(H,30,37)(H,35,36)/t19?,20-/m0/s1.
What are the key properties of (4S)-4-[[6-(3-aminopyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
(4S)-4-[[6-(3-aminopyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 553.62 g/mol, XLogP of 0.94, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[6-(3-aminopyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 118710242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).