(5R,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C31H34ClN3O4S — CID 87049562

About (5R,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(5R,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049562) has the molecular formula C31H34ClN3O4S and a molecular weight of 580.15 g/mol. Its IUPAC name is (5R,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 87049562
• Molecular Formula: C31H34ClN3O4S
• Molecular Weight: 580.15 g/mol
• Exact Mass: 579.20
• IUPAC Name: (5R,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CSc1cccc(NC(=O)C2[C@@H]3C=CC4(O3)C(C(=O)NC3CCCCC3)N(CCc3ccc(Cl)cc3)C(=O)[C@H]24)c1
• InChI: InChI=1S/C31H34ClN3O4S/c1-40-23-9-5-8-22(18-23)34-28(36)25-24-14-16-31(39-24)26(25)30(38)35(17-15-19-10-12-20(32)13-11-19)27(31)29(37)33-21-6-3-2-4-7-21/h5,8-14,16,18,21,24-27H,2-4,6-7,15,17H2,1H3,(H,33,37)(H,34,36)/t24-,25?,26-,27?,31?/m0/s1
• InChIKey: RCUIZHVUCSKQBY-CYQFYCTGSA-N
• XLogP: 4.84
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.15
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (5R,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049562) is (5R,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (5R,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (5R,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CSc1cccc(NC(=O)C2[C@@H]3C=CC4(O3)C(C(=O)NC3CCCCC3)N(CCc3ccc(Cl)cc3)C(=O)[C@H]24)c1.

What is the InChIKey of (5R,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is RCUIZHVUCSKQBY-CYQFYCTGSA-N. The full InChI is InChI=1S/C31H34ClN3O4S/c1-40-23-9-5-8-22(18-23)34-28(36)25-24-14-16-31(39-24)26(25)30(38)35(17-15-19-10-12-20(32)13-11-19)27(31)29(37)33-21-6-3-2-4-7-21/h5,8-14,16,18,21,24-27H,2-4,6-7,15,17H2,1H3,(H,33,37)(H,34,36)/t24-,25?,26-,27?,31?/m0/s1.

What are the key properties of (5R,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(5R,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 580.15 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87049562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).