ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C22H36N2O5S — CID 25076686

IUPACethyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)NC(C)(C)CC(C)(C)C)N(CCO)C(=O)[C@H]13
InChIInChI=1S/C22H36N2O5S/c1-7-29-19(28)14-13-8-9-22(30-13)15(14)18(27)24(10-11-25)16(22)17(26)23-21(5,6)12-20(2,3)4/h13-16,25H,7-12H2,1-6H3,(H,23,26)/t13-,14+,15-,16?,22?/m0/s1
InChIKeyHCMIBCYPUHSBQI-ACRLXMGDSA-N
MW440.61 g/mol
LogP1.96
Rot. Bonds7

About ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25076686) has the molecular formula C22H36N2O5S and a molecular weight of 440.61 g/mol. Its IUPAC name is ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameethyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID25076686
Molecular FormulaC22H36N2O5S
Molecular Weight440.61 g/mol
Exact Mass440.23
IUPAC Nameethyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)NC(C)(C)CC(C)(C)C)N(CCO)C(=O)[C@H]13
InChIInChI=1S/C22H36N2O5S/c1-7-29-19(28)14-13-8-9-22(30-13)15(14)18(27)24(10-11-25)16(22)17(26)23-21(5,6)12-20(2,3)4/h13-16,25H,7-12H2,1-6H3,(H,23,26)/t13-,14+,15-,16?,22?/m0/s1
InChIKeyHCMIBCYPUHSBQI-ACRLXMGDSA-N
XLogP1.96
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Related Compounds

ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25089708
ethyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-(propan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25078572
ethyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25083687
ethyl (5S,6S,7R)-2-(cyclohexylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25089214
ethyl (5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-(propan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25083697
ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25080421
(5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25075456
ethyl (5S,6S,7R)-2-(tert-butylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25076143
ethyl (5S,6S,7R)-2-(tert-butylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25082093
ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25090272
(5S,6R,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25091209
ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25075055

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25076686) is ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)NC(C)(C)CC(C)(C)C)N(CCO)C(=O)[C@H]13.
What is the InChIKey of ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is HCMIBCYPUHSBQI-ACRLXMGDSA-N. The full InChI is InChI=1S/C22H36N2O5S/c1-7-29-19(28)14-13-8-9-22(30-13)15(14)18(27)24(10-11-25)16(22)17(26)23-21(5,6)12-20(2,3)4/h13-16,25H,7-12H2,1-6H3,(H,23,26)/t13-,14+,15-,16?,22?/m0/s1.
What are the key properties of ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 440.61 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25076686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).