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

C29H40N2O5S — CID 23950530

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

ethyl (5S,6S,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23950530) has the molecular formula C29H40N2O5S and a molecular weight of 528.72 g/mol. Its IUPAC name is ethyl (5S,6S,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,6S,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23950530
• Molecular Formula: C29H40N2O5S
• Molecular Weight: 528.72 g/mol
• Exact Mass: 528.27
• IUPAC Name: ethyl (5S,6S,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCN(C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@H]3CCC12S3)c1cc(C)ccc1C
• InChI: InChI=1S/C29H40N2O5S/c1-5-15-30(21-18-19(3)11-12-20(21)4)27(34)25-29-14-13-22(37-29)23(28(35)36-6-2)24(29)26(33)31(25)16-9-7-8-10-17-32/h5,11-12,18,22-25,32H,1,6-10,13-17H2,2-4H3/t22-,23+,24+,25?,29?/m1/s1
• InChIKey: MNHSLARBRLCYHA-MZQLBTECSA-N
• XLogP: 4.03
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.72
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 ethyl (5S,6S,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6S,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23950530) is ethyl (5S,6S,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5S,6S,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6S,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@H]3CCC12S3)c1cc(C)ccc1C.

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

The InChIKey is MNHSLARBRLCYHA-MZQLBTECSA-N. The full InChI is InChI=1S/C29H40N2O5S/c1-5-15-30(21-18-19(3)11-12-20(21)4)27(34)25-29-14-13-22(37-29)23(28(35)36-6-2)24(29)26(33)31(25)16-9-7-8-10-17-32/h5,11-12,18,22-25,32H,1,6-10,13-17H2,2-4H3/t22-,23+,24+,25?,29?/m1/s1.

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

ethyl (5S,6S,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 528.72 g/mol, XLogP of 4.03, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6S,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23950530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).