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

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

ethyl (5S,6R,7S)-2-(butylcarbamoyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25075209) has the molecular formula C20H32N2O5S and a molecular weight of 412.55 g/mol. Its IUPAC name is ethyl (5S,6R,7S)-2-(butylcarbamoyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5S,6R,7S)-2-(butylcarbamoyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	25075209
Molecular Formula	C20H32N2O5S
Molecular Weight	412.55 g/mol
Exact Mass	412.20
IUPAC Name	ethyl (5S,6R,7S)-2-(butylcarbamoyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	CCCCNC(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@H]3CCC12S3
InChI	InChI=1S/C20H32N2O5S/c1-4-7-10-21-17(24)16-20-9-8-13(28-20)14(19(26)27-6-3)15(20)18(25)22(16)12(5-2)11-23/h12-16,23H,4-11H2,1-3H3,(H,21,24)/t12?,13-,14+,15-,16?,20?/m0/s1
InChIKey	HSKZLHZKHHQCHD-WHZSBPFYSA-N
XLogP	1.33
TPSA	95.94 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.55
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,7S)-2-(butylcarbamoyl)-3-[(2S)-1-hydroxybutan-2-yl]-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-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25075209) is ethyl (5S,6R,7S)-2-(butylcarbamoyl)-3-[(2S)-1-hydroxybutan-2-yl]-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-[(2S)-1-hydroxybutan-2-yl]-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-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCCCNC(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@H]3CCC12S3.

What is the InChIKey of ethyl (5S,6R,7S)-2-(butylcarbamoyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is HSKZLHZKHHQCHD-WHZSBPFYSA-N. The full InChI is InChI=1S/C20H32N2O5S/c1-4-7-10-21-17(24)16-20-9-8-13(28-20)14(19(26)27-6-3)15(20)18(25)22(16)12(5-2)11-23/h12-16,23H,4-11H2,1-3H3,(H,21,24)/t12?,13-,14+,15-,16?,20?/m0/s1.

What are the key properties of ethyl (5S,6R,7S)-2-(butylcarbamoyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5S,6R,7S)-2-(butylcarbamoyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 412.55 g/mol, XLogP of 1.33, 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-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25075209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).