About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[4-(hydroxymethyl)phenyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[4-(hydroxymethyl)phenyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 12001389) 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-(hydroxymethyl)phenyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.
Molecular Properties
| Compound Name | (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[4-(hydroxymethyl)phenyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid |
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| PubChem CID | 12001389 |
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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-(hydroxymethyl)phenyl]-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(CO)cc3)nc(-c3ccccc3)n2)CC1 |
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| InChI | InChI=1S/C30H33N5O7/c1-2-42-30(41)35-16-14-34(15-17-35)29(40)23(12-13-26(37)38)33-28(39)25-18-24(21-10-8-20(19-36)9-11-21)31-27(32-25)22-6-4-3-5-7-22/h3-11,18,23,36H,2,12-17,19H2,1H3,(H,33,39)(H,37,38)/t23-/m0/s1 |
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| InChIKey | FKEKMJPHCXPPNR-QHCPKHFHSA-N |
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| XLogP | 2.57 |
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| TPSA | 162.26 Ų |
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| H-Bond Donors | 3 |
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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 | 2.57 |
| H-Bond Donors ≤ 5 | 3 |
| 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-(hydroxymethyl)phenyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[4-(hydroxymethyl)phenyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 12001389) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[4-(hydroxymethyl)phenyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[4-(hydroxymethyl)phenyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[4-(hydroxymethyl)phenyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccc(CO)cc3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[4-(hydroxymethyl)phenyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is FKEKMJPHCXPPNR-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H33N5O7/c1-2-42-30(41)35-16-14-34(15-17-35)29(40)23(12-13-26(37)38)33-28(39)25-18-24(21-10-8-20(19-36)9-11-21)31-27(32-25)22-6-4-3-5-7-22/h3-11,18,23,36H,2,12-17,19H2,1H3,(H,33,39)(H,37,38)/t23-/m0/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[4-(hydroxymethyl)phenyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[4-(hydroxymethyl)phenyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 575.62 g/mol, XLogP of 2.57, 10 rotatable bonds, 3 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-(hydroxymethyl)phenyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 12001389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).