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

C32H43ClN2O5S — CID 23781617

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

hex-5-enyl (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23781617) has the molecular formula C32H43ClN2O5S and a molecular weight of 603.23 g/mol. Its IUPAC name is hex-5-enyl (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: hex-5-enyl (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23781617
• Molecular Formula: C32H43ClN2O5S
• Molecular Weight: 603.23 g/mol
• Exact Mass: 602.26
• IUPAC Name: hex-5-enyl (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCCCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)c3ccccc3Cl)C23CC[C@]1(C)S3
• InChI: InChI=1S/C32H43ClN2O5S/c1-4-6-7-14-22-40-30(39)26-25-28(37)35(20-12-8-9-13-21-36)27(32(25)18-17-31(26,3)41-32)29(38)34(19-5-2)24-16-11-10-15-23(24)33/h4-5,10-11,15-16,25-27,36H,1-2,6-9,12-14,17-22H2,3H3/t25-,26+,27?,31-,32?/m0/s1
• InChIKey: AEZLJYQXMPEAFY-GTPGOPBBSA-N
• XLogP: 5.79
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.23
LogP ≤ 5	5.79
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 hex-5-enyl (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of hex-5-enyl (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23781617) is hex-5-enyl (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for hex-5-enyl (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)c3ccccc3Cl)C23CC[C@]1(C)S3.

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

The InChIKey is AEZLJYQXMPEAFY-GTPGOPBBSA-N. The full InChI is InChI=1S/C32H43ClN2O5S/c1-4-6-7-14-22-40-30(39)26-25-28(37)35(20-12-8-9-13-21-36)27(32(25)18-17-31(26,3)41-32)29(38)34(19-5-2)24-16-11-10-15-23(24)33/h4-5,10-11,15-16,25-27,36H,1-2,6-9,12-14,17-22H2,3H3/t25-,26+,27?,31-,32?/m0/s1.

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

hex-5-enyl (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 603.23 g/mol, XLogP of 5.79, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for hex-5-enyl (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23781617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).