ethyl (5S,6R,7S)-2-(tert-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 23751662

IUPACethyl (5S,6R,7S)-2-(tert-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
SMILESCCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)NC(C)(C)C)C23CC[C@]1(C)S3
InChIInChI=1S/C22H36N2O5S/c1-8-29-19(28)15-14-18(27)24(13(11-25)12(2)3)16(17(26)23-20(4,5)6)22(14)10-9-21(15,7)30-22/h12-16,25H,8-11H2,1-7H3,(H,23,26)/t13-,14-,15+,16?,21-,22?/m0/s1
InChIKeyJYSLWWSIOIPIDI-JUBCUCBVSA-N
MW440.61 g/mol
LogP1.96
Rot. Bonds6

About ethyl (5S,6R,7S)-2-(tert-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-(tert-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 23751662) has the molecular formula C22H36N2O5S and a molecular weight of 440.61 g/mol. Its IUPAC name is ethyl (5S,6R,7S)-2-(tert-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-(tert-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 CID23751662
Molecular FormulaC22H36N2O5S
Molecular Weight440.61 g/mol
Exact Mass440.23
IUPAC Nameethyl (5S,6R,7S)-2-(tert-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
SMILESCCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)NC(C)(C)C)C23CC[C@]1(C)S3
InChIInChI=1S/C22H36N2O5S/c1-8-29-19(28)15-14-18(27)24(13(11-25)12(2)3)16(17(26)23-20(4,5)6)22(14)10-9-21(15,7)30-22/h12-16,25H,8-11H2,1-7H3,(H,23,26)/t13-,14-,15+,16?,21-,22?/m0/s1
InChIKeyJYSLWWSIOIPIDI-JUBCUCBVSA-N
XLogP1.96
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
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)-2-(tert-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-(tert-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-(tert-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 23751662) is ethyl (5S,6R,7S)-2-(tert-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-(tert-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-(tert-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 CCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)NC(C)(C)C)C23CC[C@]1(C)S3.
What is the InChIKey of ethyl (5S,6R,7S)-2-(tert-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 JYSLWWSIOIPIDI-JUBCUCBVSA-N. The full InChI is InChI=1S/C22H36N2O5S/c1-8-29-19(28)15-14-18(27)24(13(11-25)12(2)3)16(17(26)23-20(4,5)6)22(14)10-9-21(15,7)30-22/h12-16,25H,8-11H2,1-7H3,(H,23,26)/t13-,14-,15+,16?,21-,22?/m0/s1.
What are the key properties of ethyl (5S,6R,7S)-2-(tert-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-(tert-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, 6 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-(tert-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 23751662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).