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

C21H32N2O5S — CID 25086034

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

(5S,6S,7R)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 25086034) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is (5S,6S,7R)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

• Compound Name: (5S,6S,7R)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 25086034
• Molecular Formula: C21H32N2O5S
• Molecular Weight: 424.56 g/mol
• Exact Mass: 424.20
• IUPAC Name: (5S,6S,7R)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• SMILES: C=CCN(CCCCC)C(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC(C)C12S3
• InChI: InChI=1S/C21H32N2O5S/c1-4-6-7-9-22(8-5-2)19(26)17-21-13(3)12-14(29-21)15(20(27)28)16(21)18(25)23(17)10-11-24/h5,13-17,24H,2,4,6-12H2,1,3H3,(H,27,28)/t13?,14-,15+,16+,17?,21?/m1/s1
• InChIKey: XQKNYSRURQIVMJ-QMXLMGCESA-N
• XLogP: 1.61
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.56
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5S,6S,7R)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 25086034) is (5S,6S,7R)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

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

The canonical SMILES for (5S,6S,7R)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(CCCCC)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)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The InChIKey is XQKNYSRURQIVMJ-QMXLMGCESA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-4-6-7-9-22(8-5-2)19(26)17-21-13(3)12-14(29-21)15(20(27)28)16(21)18(25)23(17)10-11-24/h5,13-17,24H,2,4,6-12H2,1,3H3,(H,27,28)/t13?,14-,15+,16+,17?,21?/m1/s1.

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

(5S,6S,7R)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 424.56 g/mol, XLogP of 1.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 25086034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).