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

C29H38N2O5S — CID 23867423

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

pent-4-enyl (5S,6R,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23867423) has the molecular formula C29H38N2O5S and a molecular weight of 526.70 g/mol. Its IUPAC name is pent-4-enyl (5S,6R,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: pent-4-enyl (5S,6R,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23867423
• Molecular Formula: C29H38N2O5S
• Molecular Weight: 526.70 g/mol
• Exact Mass: 526.25
• IUPAC Name: pent-4-enyl (5S,6R,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCCOC(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)c3cc(C)ccc3C)C23CC[C@]1(C)S3
• InChI: InChI=1S/C29H38N2O5S/c1-6-8-9-17-36-27(35)23-22-25(33)31(15-16-32)24(29(22)13-12-28(23,5)37-29)26(34)30(14-7-2)21-18-19(3)10-11-20(21)4/h6-7,10-11,18,22-24,32H,1-2,8-9,12-17H2,3-5H3/t22-,23+,24?,28-,29?/m0/s1
• InChIKey: WIDWSPJYIPKTSR-GOMPMTLUSA-N
• XLogP: 3.81
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.70
LogP ≤ 5	3.81
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 pent-4-enyl (5S,6R,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of pent-4-enyl (5S,6R,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23867423) is pent-4-enyl (5S,6R,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for pent-4-enyl (5S,6R,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCOC(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)c3cc(C)ccc3C)C23CC[C@]1(C)S3.

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

The InChIKey is WIDWSPJYIPKTSR-GOMPMTLUSA-N. The full InChI is InChI=1S/C29H38N2O5S/c1-6-8-9-17-36-27(35)23-22-25(33)31(15-16-32)24(29(22)13-12-28(23,5)37-29)26(34)30(14-7-2)21-18-19(3)10-11-20(21)4/h6-7,10-11,18,22-24,32H,1-2,8-9,12-17H2,3-5H3/t22-,23+,24?,28-,29?/m0/s1.

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

pent-4-enyl (5S,6R,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 526.70 g/mol, XLogP of 3.81, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pent-4-enyl (5S,6R,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23867423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).