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

C26H33BrN2O5S — CID 23979677

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

(5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23979677) has the molecular formula C26H33BrN2O5S and a molecular weight of 565.53 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-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-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 23979677
• Molecular Formula: C26H33BrN2O5S
• Molecular Weight: 565.53 g/mol
• Exact Mass: 564.13
• IUPAC Name: (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-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)c1cc(C)ccc1C
• InChI: InChI=1S/C26H33BrN2O5S/c1-4-10-28(18-13-15(2)8-9-16(18)3)24(32)22-26-14-17(27)21(35-26)19(25(33)34)20(26)23(31)29(22)11-6-5-7-12-30/h4,8-9,13,17,19-22,30H,1,5-7,10-12,14H2,2-3H3,(H,33,34)/t17?,19-,20+,21-,22?,26?/m1/s1
• InChIKey: NEPKMNIAOHVLFE-ZYXOHNQQSA-N
• XLogP: 3.53
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.53
LogP ≤ 5	3.53
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-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-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-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23979677) is (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-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-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-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-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-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)c1cc(C)ccc1C.

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

The InChIKey is NEPKMNIAOHVLFE-ZYXOHNQQSA-N. The full InChI is InChI=1S/C26H33BrN2O5S/c1-4-10-28(18-13-15(2)8-9-16(18)3)24(32)22-26-14-17(27)21(35-26)19(25(33)34)20(26)23(31)29(22)11-6-5-7-12-30/h4,8-9,13,17,19-22,30H,1,5-7,10-12,14H2,2-3H3,(H,33,34)/t17?,19-,20+,21-,22?,26?/m1/s1.

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

(5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 565.53 g/mol, XLogP of 3.53, 10 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-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23979677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).