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

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

(5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 25081598) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is (5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

Compound Name	(5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
PubChem CID	25081598
Molecular Formula	C19H28N2O5S
Molecular Weight	396.51 g/mol
Exact Mass	396.17
IUPAC Name	(5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
SMILES	C=CCN(C(=O)C1N(CCO)C(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CC(C)C12S3)C(C)C
InChI	InChI=1S/C19H28N2O5S/c1-5-6-20(10(2)3)17(24)15-19-11(4)9-12(27-19)13(18(25)26)14(19)16(23)21(15)7-8-22/h5,10-15,22H,1,6-9H2,2-4H3,(H,25,26)/t11?,12-,13+,14-,15?,19?/m0/s1
InChIKey	QBRFTINZFUIPQG-NQXLBRQLSA-N
XLogP	0.82
TPSA	98.15 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.51
LogP ≤ 5	0.82
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,6R,7S)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 25081598) is (5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

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

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

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

The InChIKey is QBRFTINZFUIPQG-NQXLBRQLSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-5-6-20(10(2)3)17(24)15-19-11(4)9-12(27-19)13(18(25)26)14(19)16(23)21(15)7-8-22/h5,10-15,22H,1,6-9H2,2-4H3,(H,25,26)/t11?,12-,13+,14-,15?,19?/m0/s1.

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

(5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 396.51 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 25081598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).