but-3-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C31H42N2O6S — CID 23781888

About but-3-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

but-3-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23781888) has the molecular formula C31H42N2O6S and a molecular weight of 570.75 g/mol. Its IUPAC name is but-3-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: but-3-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23781888
• Molecular Formula: C31H42N2O6S
• Molecular Weight: 570.75 g/mol
• Exact Mass: 570.28
• IUPAC Name: but-3-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCOC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)c2ccc(OC)cc2)N(CCCCCCO)C(=O)[C@H]13
• InChI: InChI=1S/C31H42N2O6S/c1-5-7-19-39-30(37)25-24-20-21(3)31(40-24)26(25)28(35)33(17-10-8-9-11-18-34)27(31)29(36)32(16-6-2)22-12-14-23(38-4)15-13-22/h5-6,12-15,21,24-27,34H,1-2,7-11,16-20H2,3-4H3/t21?,24-,25+,26-,27?,31?/m0/s1
• InChIKey: XKWPKCVQPCIOAW-ZNOSOGIPSA-N
• XLogP: 4.22
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.75
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 but-3-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of but-3-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23781888) is but-3-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for but-3-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for but-3-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCOC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)c2ccc(OC)cc2)N(CCCCCCO)C(=O)[C@H]13.

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

The InChIKey is XKWPKCVQPCIOAW-ZNOSOGIPSA-N. The full InChI is InChI=1S/C31H42N2O6S/c1-5-7-19-39-30(37)25-24-20-21(3)31(40-24)26(25)28(35)33(17-10-8-9-11-18-34)27(31)29(36)32(16-6-2)22-12-14-23(38-4)15-13-22/h5-6,12-15,21,24-27,34H,1-2,7-11,16-20H2,3-4H3/t21?,24-,25+,26-,27?,31?/m0/s1.

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

but-3-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 570.75 g/mol, XLogP of 4.22, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23781888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).