About tert-butyl 2-[[2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoate
tert-butyl 2-[[2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoate (PubChem CID 122447261) has the molecular formula C34H44N4O3
and a molecular weight of 556.75 g/mol. Its IUPAC name is tert-butyl 2-[[2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoate.
Molecular Properties
| Compound Name | tert-butyl 2-[[2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoate |
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| PubChem CID | 122447261 |
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| Molecular Formula | C34H44N4O3 |
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| Molecular Weight | 556.75 g/mol |
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| Exact Mass | 556.34 |
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| IUPAC Name | tert-butyl 2-[[2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoate |
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| SMILES | CCC1CCC(c2ccc(-c3cnc(-c4ccc(CC(N)C(=O)NC(C)C(=O)OC(C)(C)C)cc4)nc3)cc2)CC1 |
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| InChI | InChI=1S/C34H44N4O3/c1-6-23-7-11-25(12-8-23)26-15-17-27(18-16-26)29-20-36-31(37-21-29)28-13-9-24(10-14-28)19-30(35)32(39)38-22(2)33(40)41-34(3,4)5/h9-10,13-18,20-23,25,30H,6-8,11-12,19,35H2,1-5H3,(H,38,39) |
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| InChIKey | HAHVOJNMMMMORF-UHFFFAOYSA-N |
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| XLogP | 6.21 |
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| TPSA | 107.20 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 556.75 |
| LogP ≤ 5 | 6.21 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[[2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoate?
The IUPAC name of tert-butyl 2-[[2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoate (CID 122447261) is tert-butyl 2-[[2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl 2-[[2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoate?
The canonical SMILES for tert-butyl 2-[[2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoate is CCC1CCC(c2ccc(-c3cnc(-c4ccc(CC(N)C(=O)NC(C)C(=O)OC(C)(C)C)cc4)nc3)cc2)CC1.
What is the InChIKey of tert-butyl 2-[[2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoate?
The InChIKey is HAHVOJNMMMMORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O3/c1-6-23-7-11-25(12-8-23)26-15-17-27(18-16-26)29-20-36-31(37-21-29)28-13-9-24(10-14-28)19-30(35)32(39)38-22(2)33(40)41-34(3,4)5/h9-10,13-18,20-23,25,30H,6-8,11-12,19,35H2,1-5H3,(H,38,39).
What are the key properties of tert-butyl 2-[[2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoate?
tert-butyl 2-[[2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoate has a molecular weight of 556.75 g/mol, XLogP of 6.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoate is sourced from PubChem (CID 122447261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).