(5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

About (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 25086033) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

Compound Name	(5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
PubChem CID	25086033
Molecular Formula	C20H30N2O5S
Molecular Weight	410.54 g/mol
Exact Mass	410.19
IUPAC Name	(5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
SMILES	C=CCN(CCCC)C(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC(C)C12S3
InChI	InChI=1S/C20H30N2O5S/c1-4-6-8-21(7-5-2)18(25)16-20-12(3)11-13(28-20)14(19(26)27)15(20)17(24)22(16)9-10-23/h5,12-16,23H,2,4,6-11H2,1,3H3,(H,26,27)/t12?,13-,14+,15+,16?,20?/m1/s1
InChIKey	QNYQUGNBOSKHOP-JEQFBUMTSA-N
XLogP	1.22
TPSA	98.15 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.54
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 25086033) is (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

What is the SMILES notation for (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The canonical SMILES for (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(CCCC)C(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC(C)C12S3.

What is the InChIKey of (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The InChIKey is QNYQUGNBOSKHOP-JEQFBUMTSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-4-6-8-21(7-5-2)18(25)16-20-12(3)11-13(28-20)14(19(26)27)15(20)17(24)22(16)9-10-23/h5,12-16,23H,2,4,6-11H2,1,3H3,(H,26,27)/t12?,13-,14+,15+,16?,20?/m1/s1.

What are the key properties of (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

(5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 410.54 g/mol, XLogP of 1.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 25086033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).