ethyl (5S,6S,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

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

ethyl (5S,6S,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23978526) has the molecular formula C26H34N2O5S and a molecular weight of 486.63 g/mol. Its IUPAC name is ethyl (5S,6S,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5S,6S,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23978526
Molecular Formula	C26H34N2O5S
Molecular Weight	486.63 g/mol
Exact Mass	486.22
IUPAC Name	ethyl (5S,6S,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCN(C(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@]3(C)CCC12S3)c1cc(C)ccc1C
InChI	InChI=1S/C26H34N2O5S/c1-6-12-27(18-15-16(3)8-9-17(18)4)23(31)21-26-11-10-25(5,34-26)20(24(32)33-7-2)19(26)22(30)28(21)13-14-29/h6,8-9,15,19-21,29H,1,7,10-14H2,2-5H3/t19-,20-,21?,25+,26?/m0/s1
InChIKey	DMUAJNPJSAQTPT-NSUMUHNDSA-N
XLogP	2.86
TPSA	87.15 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.63
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6S,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23978526) is ethyl (5S,6S,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5S,6S,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6S,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@]3(C)CCC12S3)c1cc(C)ccc1C.

What is the InChIKey of ethyl (5S,6S,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is DMUAJNPJSAQTPT-NSUMUHNDSA-N. The full InChI is InChI=1S/C26H34N2O5S/c1-6-12-27(18-15-16(3)8-9-17(18)4)23(31)21-26-11-10-25(5,34-26)20(24(32)33-7-2)19(26)22(30)28(21)13-14-29/h6,8-9,15,19-21,29H,1,7,10-14H2,2-5H3/t19-,20-,21?,25+,26?/m0/s1.

What are the key properties of ethyl (5S,6S,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5S,6S,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 486.63 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6S,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23978526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).