About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 12001296) has the molecular formula C30H33N5O7
and a molecular weight of 575.62 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.
Molecular Properties
| Compound Name | (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid |
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| PubChem CID | 12001296 |
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| Molecular Formula | C30H33N5O7 |
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| Molecular Weight | 575.62 g/mol |
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| Exact Mass | 575.24 |
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| IUPAC Name | (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid |
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| SMILES | CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccc(OC)cc3)nc(-c3ccccc3)n2)CC1 |
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| InChI | InChI=1S/C30H33N5O7/c1-3-42-30(40)35-17-15-34(16-18-35)29(39)23(13-14-26(36)37)33-28(38)25-19-24(20-9-11-22(41-2)12-10-20)31-27(32-25)21-7-5-4-6-8-21/h4-12,19,23H,3,13-18H2,1-2H3,(H,33,38)(H,36,37)/t23-/m0/s1 |
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| InChIKey | WEAALMVORVRXSQ-QHCPKHFHSA-N |
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| XLogP | 3.08 |
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| TPSA | 151.26 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 575.62 |
| LogP ≤ 5 | 3.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 12001296) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccc(OC)cc3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is WEAALMVORVRXSQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H33N5O7/c1-3-42-30(40)35-17-15-34(16-18-35)29(39)23(13-14-26(36)37)33-28(38)25-19-24(20-9-11-22(41-2)12-10-20)31-27(32-25)21-7-5-4-6-8-21/h4-12,19,23H,3,13-18H2,1-2H3,(H,33,38)(H,36,37)/t23-/m0/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 575.62 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 12001296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).