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

About ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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 23751679) has the molecular formula C22H34N2O5S and a molecular weight of 438.59 g/mol. Its IUPAC name is ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-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 Name	ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-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	23751679
Molecular Formula	C22H34N2O5S
Molecular Weight	438.59 g/mol
Exact Mass	438.22
IUPAC Name	ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCN(C(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(C)CCC12S3)C(C)C
InChI	InChI=1S/C22H34N2O5S/c1-6-11-23(14(3)4)19(27)17-22-10-9-21(5,30-22)16(20(28)29-7-2)15(22)18(26)24(17)12-8-13-25/h6,14-17,25H,1,7-13H2,2-5H3/t15-,16+,17?,21-,22?/m0/s1
InChIKey	CGAPQULHVOQBKJ-MFMYMZDFSA-N
XLogP	1.84
TPSA	87.15 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.59
LogP ≤ 5	1.84
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,6R,7S)-3-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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 23751679) is ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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(CCCO)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-(3-hydroxypropyl)-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 CGAPQULHVOQBKJ-MFMYMZDFSA-N. The full InChI is InChI=1S/C22H34N2O5S/c1-6-11-23(14(3)4)19(27)17-22-10-9-21(5,30-22)16(20(28)29-7-2)15(22)18(26)24(17)12-8-13-25/h6,14-17,25H,1,7-13H2,2-5H3/t15-,16+,17?,21-,22?/m0/s1.

What are the key properties of ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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 438.59 g/mol, XLogP of 1.84, 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-(3-hydroxypropyl)-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 23751679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).