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

C22H36N2O5S — CID 23751666

IUPACethyl (5S,6R,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCCCCNC(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(C)CCC12S3
InChIInChI=1S/C22H36N2O5S/c1-6-8-11-23-18(26)17-22-10-9-21(5,30-22)16(20(28)29-7-2)15(22)19(27)24(17)14(12-25)13(3)4/h13-17,25H,6-12H2,1-5H3,(H,23,26)/t14-,15-,16+,17?,21-,22?/m0/s1
InChIKeyVVIDNYZBWQIPFN-LRTVCTDVSA-N
MW440.61 g/mol
LogP1.96
Rot. Bonds9

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

ethyl (5S,6R,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23751666) has the molecular formula C22H36N2O5S and a molecular weight of 440.61 g/mol. Its IUPAC name is ethyl (5S,6R,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameethyl (5S,6R,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23751666
Molecular FormulaC22H36N2O5S
Molecular Weight440.61 g/mol
Exact Mass440.23
IUPAC Nameethyl (5S,6R,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCCCCNC(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(C)CCC12S3
InChIInChI=1S/C22H36N2O5S/c1-6-8-11-23-18(26)17-22-10-9-21(5,30-22)16(20(28)29-7-2)15(22)19(27)24(17)14(12-25)13(3)4/h13-17,25H,6-12H2,1-5H3,(H,23,26)/t14-,15-,16+,17?,21-,22?/m0/s1
InChIKeyVVIDNYZBWQIPFN-LRTVCTDVSA-N
XLogP1.96
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
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

Computed Properties (RDKit)

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

Analyze ethyl (5S,6R,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-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)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of ethyl (5S,6R,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23751666) is ethyl (5S,6R,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for ethyl (5S,6R,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for ethyl (5S,6R,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCCCNC(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(C)CCC12S3.
What is the InChIKey of ethyl (5S,6R,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is VVIDNYZBWQIPFN-LRTVCTDVSA-N. The full InChI is InChI=1S/C22H36N2O5S/c1-6-8-11-23-18(26)17-22-10-9-21(5,30-22)16(20(28)29-7-2)15(22)19(27)24(17)14(12-25)13(3)4/h13-17,25H,6-12H2,1-5H3,(H,23,26)/t14-,15-,16+,17?,21-,22?/m0/s1.
What are the key properties of ethyl (5S,6R,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
ethyl (5S,6R,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-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, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,6R,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23751666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).