(5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

C22H33BrN2O5S — CID 23867871

About (5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23867871) has the molecular formula C22H33BrN2O5S and a molecular weight of 517.49 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

• Compound Name: (5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 23867871
• Molecular Formula: C22H33BrN2O5S
• Molecular Weight: 517.49 g/mol
• Exact Mass: 516.13
• IUPAC Name: (5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• SMILES: C=CCN(C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3SC12CC3Br)C(C)(C)C
• InChI: InChI=1S/C22H33BrN2O5S/c1-5-9-25(21(2,3)4)19(28)17-22-12-13(23)16(31-22)14(20(29)30)15(22)18(27)24(17)10-7-6-8-11-26/h5,13-17,26H,1,6-12H2,2-4H3,(H,29,30)/t13?,14-,15+,16-,17?,22?/m1/s1
• InChIKey: PSFGWAOOMOGBFW-YXRPJUPJSA-N
• XLogP: 2.51
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.49
LogP ≤ 5	2.51
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23867871) is (5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

What is the SMILES notation for (5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The canonical SMILES for (5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3SC12CC3Br)C(C)(C)C.

What is the InChIKey of (5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The InChIKey is PSFGWAOOMOGBFW-YXRPJUPJSA-N. The full InChI is InChI=1S/C22H33BrN2O5S/c1-5-9-25(21(2,3)4)19(28)17-22-12-13(23)16(31-22)14(20(29)30)15(22)18(27)24(17)10-7-6-8-11-26/h5,13-17,26H,1,6-12H2,2-4H3,(H,29,30)/t13?,14-,15+,16-,17?,22?/m1/s1.

What are the key properties of (5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

(5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 517.49 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23867871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).