ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-(propan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-(propan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-(propan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23809911) has the molecular formula C20H32N2O5S and a molecular weight of 412.55 g/mol. Its IUPAC name is ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-(propan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-(propan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23809911
Molecular Formula	C20H32N2O5S
Molecular Weight	412.55 g/mol
Exact Mass	412.20
IUPAC Name	ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-(propan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)NC(C)C)C23CC[C@@]1(C)S3
InChI	InChI=1S/C20H32N2O5S/c1-5-27-18(26)14-13-17(25)22(10-6-7-11-23)15(16(24)21-12(2)3)20(13)9-8-19(14,4)28-20/h12-15,23H,5-11H2,1-4H3,(H,21,24)/t13-,14-,15?,19+,20?/m0/s1
InChIKey	RXMBEOOVFXVROS-ZWKVFLGESA-N
XLogP	1.33
TPSA	95.94 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
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,6S,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-(propan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-(propan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23809911) is ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-(propan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-(propan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)NC(C)C)C23CC[C@@]1(C)S3.

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

The InChIKey is RXMBEOOVFXVROS-ZWKVFLGESA-N. The full InChI is InChI=1S/C20H32N2O5S/c1-5-27-18(26)14-13-17(25)22(10-6-7-11-23)15(16(24)21-12(2)3)20(13)9-8-19(14,4)28-20/h12-15,23H,5-11H2,1-4H3,(H,21,24)/t13-,14-,15?,19+,20?/m0/s1.

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

ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-(propan-2-ylcarbamoyl)-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, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-(propan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23809911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).