About tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate
tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 122490820) has the molecular formula C24H33N5O5S
and a molecular weight of 503.63 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate |
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| PubChem CID | 122490820 |
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| Molecular Formula | C24H33N5O5S |
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| Molecular Weight | 503.63 g/mol |
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| Exact Mass | 503.22 |
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| IUPAC Name | tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate |
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| SMILES | Cc1cc(-c2cccc(S(=O)(=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C3CCCCC3)c2)nc(N)n1 |
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| InChI | InChI=1S/C24H33N5O5S/c1-15-13-19(27-22(25)26-15)17-11-8-12-18(14-17)35(32,33)29-21(30)20(16-9-6-5-7-10-16)28-23(31)34-24(2,3)4/h8,11-14,16,20H,5-7,9-10H2,1-4H3,(H,28,31)(H,29,30)(H2,25,26,27)/t20-/m0/s1 |
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| InChIKey | DTQJOKDNXXNQLC-FQEVSTJZSA-N |
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| XLogP | 3.31 |
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| TPSA | 153.37 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.63 |
| LogP ≤ 5 | 3.31 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate (CID 122490820) is tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate is Cc1cc(-c2cccc(S(=O)(=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C3CCCCC3)c2)nc(N)n1.
What is the InChIKey of tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate?
The InChIKey is DTQJOKDNXXNQLC-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H33N5O5S/c1-15-13-19(27-22(25)26-15)17-11-8-12-18(14-17)35(32,33)29-21(30)20(16-9-6-5-7-10-16)28-23(31)34-24(2,3)4/h8,11-14,16,20H,5-7,9-10H2,1-4H3,(H,28,31)(H,29,30)(H2,25,26,27)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 503.63 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 122490820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).