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

C21H32N2O5S — CID 25082205

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

(5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 25082205) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

• Compound Name: (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 25082205
• Molecular Formula: C21H32N2O5S
• Molecular Weight: 424.56 g/mol
• Exact Mass: 424.20
• IUPAC Name: (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• SMILES: C=CCN(CCCC)C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CCC12S3
• InChI: InChI=1S/C21H32N2O5S/c1-3-5-11-22(10-4-2)19(26)17-21-9-8-14(29-21)15(20(27)28)16(21)18(25)23(17)12-6-7-13-24/h4,14-17,24H,2-3,5-13H2,1H3,(H,27,28)/t14-,15+,16-,17?,21?/m0/s1
• InChIKey: JQGOXXWJAPZURF-KLCLUDIMSA-N
• XLogP: 1.75
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.56
LogP ≤ 5	1.75
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,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 25082205) is (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

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

The canonical SMILES for (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(CCCC)C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CCC12S3.

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

The InChIKey is JQGOXXWJAPZURF-KLCLUDIMSA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-3-5-11-22(10-4-2)19(26)17-21-9-8-14(29-21)15(20(27)28)16(21)18(25)23(17)12-6-7-13-24/h4,14-17,24H,2-3,5-13H2,1H3,(H,27,28)/t14-,15+,16-,17?,21?/m0/s1.

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

(5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 424.56 g/mol, XLogP of 1.75, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 25082205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).