(5S,6R,7S)-2-N-cyclohexyl-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

C33H45N3O5S — CID 23754420

About (5S,6R,7S)-2-N-cyclohexyl-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-cyclohexyl-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 23754420) has the molecular formula C33H45N3O5S and a molecular weight of 595.81 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-cyclohexyl-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-cyclohexyl-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: 23754420
• Molecular Formula: C33H45N3O5S
• Molecular Weight: 595.81 g/mol
• Exact Mass: 595.31
• IUPAC Name: (5S,6R,7S)-2-N-cyclohexyl-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)C2CCCCC2)N(CCO)C(=O)[C@H]13)c1ccc(OCC)cc1
• InChI: InChI=1S/C33H45N3O5S/c1-5-17-34(24-13-15-25(16-14-24)41-7-3)30(38)27-26-21-22(4)33(42-26)28(27)31(39)36(19-20-37)29(33)32(40)35(18-6-2)23-11-9-8-10-12-23/h5-6,13-16,22-23,26-29,37H,1-2,7-12,17-21H2,3-4H3/t22?,26-,27+,28-,29?,33?/m0/s1
• InChIKey: JWYDBHSASGASFY-ZAZLHDFHSA-N
• XLogP: 4.28
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.81
LogP ≤ 5	4.28
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-cyclohexyl-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-cyclohexyl-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 23754420) is (5S,6R,7S)-2-N-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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)C2CCCCC2)N(CCO)C(=O)[C@H]13)c1ccc(OCC)cc1.

What is the InChIKey of (5S,6R,7S)-2-N-cyclohexyl-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 JWYDBHSASGASFY-ZAZLHDFHSA-N. The full InChI is InChI=1S/C33H45N3O5S/c1-5-17-34(24-13-15-25(16-14-24)41-7-3)30(38)27-26-21-22(4)33(42-26)28(27)31(39)36(19-20-37)29(33)32(40)35(18-6-2)23-11-9-8-10-12-23/h5-6,13-16,22-23,26-29,37H,1-2,7-12,17-21H2,3-4H3/t22?,26-,27+,28-,29?,33?/m0/s1.

What are the key properties of (5S,6R,7S)-2-N-cyclohexyl-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-cyclohexyl-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 595.81 g/mol, XLogP of 4.28, 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-cyclohexyl-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 23754420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).