ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C24H38N2O5S — CID 23751665

IUPACethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCN(C(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(C)CCC12S3)C(C)C
InChIInChI=1S/C24H38N2O5S/c1-8-12-25(15(5)6)21(29)19-24-11-10-23(7,32-24)18(22(30)31-9-2)17(24)20(28)26(19)16(13-27)14(3)4/h8,14-19,27H,1,9-13H2,2-7H3/t16-,17-,18+,19?,23-,24?/m0/s1
InChIKeyWVWCGMXWDWTTQI-HPRCHYAASA-N
MW466.64 g/mol
LogP2.47
Rot. Bonds9

About ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23751665) has the molecular formula C24H38N2O5S and a molecular weight of 466.64 g/mol. Its IUPAC name is ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23751665
Molecular FormulaC24H38N2O5S
Molecular Weight466.64 g/mol
Exact Mass466.25
IUPAC Nameethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCN(C(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(C)CCC12S3)C(C)C
InChIInChI=1S/C24H38N2O5S/c1-8-12-25(15(5)6)21(29)19-24-11-10-23(7,32-24)18(22(30)31-9-2)17(24)20(28)26(19)16(13-27)14(3)4/h8,14-19,27H,1,9-13H2,2-7H3/t16-,17-,18+,19?,23-,24?/m0/s1
InChIKeyWVWCGMXWDWTTQI-HPRCHYAASA-N
XLogP2.47
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.64
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23751665) is ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(C)CCC12S3)C(C)C.
What is the InChIKey of ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is WVWCGMXWDWTTQI-HPRCHYAASA-N. The full InChI is InChI=1S/C24H38N2O5S/c1-8-12-25(15(5)6)21(29)19-24-11-10-23(7,32-24)18(22(30)31-9-2)17(24)20(28)26(19)16(13-27)14(3)4/h8,14-19,27H,1,9-13H2,2-7H3/t16-,17-,18+,19?,23-,24?/m0/s1.
What are the key properties of ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 466.64 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23751665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).