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

C28H38N2O5S — CID 23951557

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

(5S,6R,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23951557) has the molecular formula C28H38N2O5S and a molecular weight of 514.69 g/mol. Its IUPAC name is (5S,6R,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-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-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 23951557
• Molecular Formula: C28H38N2O5S
• Molecular Weight: 514.69 g/mol
• Exact Mass: 514.25
• IUPAC Name: (5S,6R,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• SMILES: C=CCN(C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CC(C)C12S3)c1cc(C)ccc1C
• InChI: InChI=1S/C28H38N2O5S/c1-5-12-29(20-15-17(2)10-11-18(20)3)26(33)24-28-19(4)16-21(36-28)22(27(34)35)23(28)25(32)30(24)13-8-6-7-9-14-31/h5,10-11,15,19,21-24,31H,1,6-9,12-14,16H2,2-4H3,(H,34,35)/t19?,21-,22+,23-,24?,28?/m0/s1
• InChIKey: FSNBWAXTOJIDNZ-QZVWVFPVSA-N
• XLogP: 3.80
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	3.80
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-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-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-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23951557) is (5S,6R,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-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-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-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-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CC(C)C12S3)c1cc(C)ccc1C.

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

The InChIKey is FSNBWAXTOJIDNZ-QZVWVFPVSA-N. The full InChI is InChI=1S/C28H38N2O5S/c1-5-12-29(20-15-17(2)10-11-18(20)3)26(33)24-28-19(4)16-21(36-28)22(27(34)35)23(28)25(32)30(24)13-8-6-7-9-14-31/h5,10-11,15,19,21-24,31H,1,6-9,12-14,16H2,2-4H3,(H,34,35)/t19?,21-,22+,23-,24?,28?/m0/s1.

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

(5S,6R,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 514.69 g/mol, XLogP of 3.80, 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-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23951557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).