(5S,6R,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C35H43N3O5S — CID 23783667

About (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23783667) has the molecular formula C35H43N3O5S and a molecular weight of 617.81 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23783667
• Molecular Formula: C35H43N3O5S
• Molecular Weight: 617.81 g/mol
• Exact Mass: 617.29
• IUPAC Name: (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(C(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)c2c(C)cccc2C)N(CCO)C(=O)[C@H]13)c1ccc(OCC)cc1
• InChI: InChI=1S/C35H43N3O5S/c1-7-17-36(25-13-15-26(16-14-25)43-9-3)32(40)28-27-21-24(6)35(44-27)29(28)33(41)38(19-20-39)31(35)34(42)37(18-8-2)30-22(4)11-10-12-23(30)5/h7-8,10-16,24,27-29,31,39H,1-2,9,17-21H2,3-6H3/t24?,27-,28+,29-,31?,35?/m0/s1
• InChIKey: QXZSYENHBHXLKS-IUKPQURZSA-N
• XLogP: 4.77
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.81
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23783667) is (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(C(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)c2c(C)cccc2C)N(CCO)C(=O)[C@H]13)c1ccc(OCC)cc1.

What is the InChIKey of (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is QXZSYENHBHXLKS-IUKPQURZSA-N. The full InChI is InChI=1S/C35H43N3O5S/c1-7-17-36(25-13-15-26(16-14-25)43-9-3)32(40)28-27-21-24(6)35(44-27)29(28)33(41)38(19-20-39)31(35)34(42)37(18-8-2)30-22(4)11-10-12-23(30)5/h7-8,10-16,24,27-29,31,39H,1-2,9,17-21H2,3-6H3/t24?,27-,28+,29-,31?,35?/m0/s1.

What are the key properties of (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6R,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 617.81 g/mol, XLogP of 4.77, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23783667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).