(5S,6R,7S)-2-N-tert-butyl-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

C31H43N3O5S — CID 23783662

About (5S,6R,7S)-2-N-tert-butyl-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-tert-butyl-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 23783662) has the molecular formula C31H43N3O5S and a molecular weight of 569.77 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-tert-butyl-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-tert-butyl-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: 23783662
• Molecular Formula: C31H43N3O5S
• Molecular Weight: 569.77 g/mol
• Exact Mass: 569.29
• IUPAC Name: (5S,6R,7S)-2-N-tert-butyl-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)C(C)(C)C)N(CCO)C(=O)[C@H]13)c1ccc(OCC)cc1
• InChI: InChI=1S/C31H43N3O5S/c1-8-15-32(21-11-13-22(14-12-21)39-10-3)27(36)24-23-19-20(4)31(40-23)25(24)28(37)33(17-18-35)26(31)29(38)34(16-9-2)30(5,6)7/h8-9,11-14,20,23-26,35H,1-2,10,15-19H2,3-7H3/t20?,23-,24+,25-,26?,31?/m0/s1
• InChIKey: YBLCKYCCNHVJBX-SKXFVZNNSA-N
• XLogP: 3.75
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.77
LogP ≤ 5	3.75
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-tert-butyl-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-tert-butyl-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 23783662) is (5S,6R,7S)-2-N-tert-butyl-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-tert-butyl-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-tert-butyl-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)C(C)(C)C)N(CCO)C(=O)[C@H]13)c1ccc(OCC)cc1.

What is the InChIKey of (5S,6R,7S)-2-N-tert-butyl-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 YBLCKYCCNHVJBX-SKXFVZNNSA-N. The full InChI is InChI=1S/C31H43N3O5S/c1-8-15-32(21-11-13-22(14-12-21)39-10-3)27(36)24-23-19-20(4)31(40-23)25(24)28(37)33(17-18-35)26(31)29(38)34(16-9-2)30(5,6)7/h8-9,11-14,20,23-26,35H,1-2,10,15-19H2,3-7H3/t20?,23-,24+,25-,26?,31?/m0/s1.

What are the key properties of (5S,6R,7S)-2-N-tert-butyl-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-tert-butyl-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 569.77 g/mol, XLogP of 3.75, 11 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-tert-butyl-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 23783662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).