(5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

C27H36N2O5S — CID 23867802

About (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23867802) has the molecular formula C27H36N2O5S and a molecular weight of 500.66 g/mol. Its IUPAC name is (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

• Compound Name: (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 23867802
• Molecular Formula: C27H36N2O5S
• Molecular Weight: 500.66 g/mol
• Exact Mass: 500.23
• IUPAC Name: (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-9-methyl-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]3CC(C)C12S3)c1c(C)cccc1C
• InChI: InChI=1S/C27H36N2O5S/c1-5-12-28(22-16(2)10-9-11-17(22)3)25(32)23-27-18(4)15-19(35-27)20(26(33)34)21(27)24(31)29(23)13-7-6-8-14-30/h5,9-11,18-21,23,30H,1,6-8,12-15H2,2-4H3,(H,33,34)/t18?,19-,20+,21-,23?,27?/m0/s1
• InChIKey: QYKSQKTVHBJQMX-XGEYAADHSA-N
• XLogP: 3.41
• 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	500.66
LogP ≤ 5	3.41
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-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23867802) is (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-9-methyl-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-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The canonical SMILES for (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-9-methyl-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]3CC(C)C12S3)c1c(C)cccc1C.

What is the InChIKey of (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The InChIKey is QYKSQKTVHBJQMX-XGEYAADHSA-N. The full InChI is InChI=1S/C27H36N2O5S/c1-5-12-28(22-16(2)10-9-11-17(22)3)25(32)23-27-18(4)15-19(35-27)20(26(33)34)21(27)24(31)29(23)13-7-6-8-14-30/h5,9-11,18-21,23,30H,1,6-8,12-15H2,2-4H3,(H,33,34)/t18?,19-,20+,21-,23?,27?/m0/s1.

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

(5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 500.66 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23867802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).