About tert-butyl 2-[[2-[4-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidin-2-yl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
tert-butyl 2-[[2-[4-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidin-2-yl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (PubChem CID 19760126) has the molecular formula C34H52N6O8
and a molecular weight of 672.82 g/mol. Its IUPAC name is tert-butyl 2-[[2-[4-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidin-2-yl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.
Molecular Properties
| Compound Name | tert-butyl 2-[[2-[4-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidin-2-yl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate |
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| PubChem CID | 19760126 |
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| Molecular Formula | C34H52N6O8 |
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| Molecular Weight | 672.82 g/mol |
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| Exact Mass | 672.38 |
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| IUPAC Name | tert-butyl 2-[[2-[4-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidin-2-yl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate |
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| SMILES | CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)Cc1ccnc(-c2nccc(CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)n2)n1 |
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| InChI | InChI=1S/C34H52N6O8/c1-31(2,3)45-25(41)19-39(20-26(42)46-32(4,5)6)17-23-13-15-35-29(37-23)30-36-16-14-24(38-30)18-40(21-27(43)47-33(7,8)9)22-28(44)48-34(10,11)12/h13-16H,17-22H2,1-12H3 |
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| InChIKey | UJVISKZBOLYITD-UHFFFAOYSA-N |
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| XLogP | 3.90 |
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| TPSA | 163.24 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 672.82 |
| LogP ≤ 5 | 3.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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Analyze tert-butyl 2-[[2-[4-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidin-2-yl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[[2-[4-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidin-2-yl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[2-[4-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidin-2-yl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (CID 19760126) is tert-butyl 2-[[2-[4-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidin-2-yl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-[4-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidin-2-yl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2-[4-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidin-2-yl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)Cc1ccnc(-c2nccc(CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)n2)n1.
What is the InChIKey of tert-butyl 2-[[2-[4-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidin-2-yl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The InChIKey is UJVISKZBOLYITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N6O8/c1-31(2,3)45-25(41)19-39(20-26(42)46-32(4,5)6)17-23-13-15-35-29(37-23)30-36-16-14-24(38-30)18-40(21-27(43)47-33(7,8)9)22-28(44)48-34(10,11)12/h13-16H,17-22H2,1-12H3.
What are the key properties of tert-butyl 2-[[2-[4-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidin-2-yl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
tert-butyl 2-[[2-[4-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidin-2-yl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate has a molecular weight of 672.82 g/mol, XLogP of 3.90, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[4-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidin-2-yl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 19760126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).