(1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C29H37N3O4S — CID 99768355

About (1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99768355) has the molecular formula C29H37N3O4S and a molecular weight of 523.70 g/mol. Its IUPAC name is (1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-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: (1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 99768355
• Molecular Formula: C29H37N3O4S
• Molecular Weight: 523.70 g/mol
• Exact Mass: 523.25
• IUPAC Name: (1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-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)[C@H]2[C@H]3C=C[C@]4(O3)[C@H](C(=O)NC3CCCCC3)N(C3CCCCC3)C(=O)[C@@H]24)c1
• InChI: InChI=1S/C29H37N3O4S/c1-37-21-14-8-11-19(17-21)31-26(33)23-22-15-16-29(36-22)24(23)28(35)32(20-12-6-3-7-13-20)25(29)27(34)30-18-9-4-2-5-10-18/h8,11,14-18,20,22-25H,2-7,9-10,12-13H2,1H3,(H,30,34)(H,31,33)/t22-,23+,24-,25+,29-/m1/s1
• InChIKey: AEUSHZFOCOJFAZ-YPJMQKPISA-N
• XLogP: 4.28
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.70
LogP ≤ 5	4.28
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 (1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-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 (1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99768355) is (1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-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 (1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-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 (1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-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)[C@H]2[C@H]3C=C[C@]4(O3)[C@H](C(=O)NC3CCCCC3)N(C3CCCCC3)C(=O)[C@@H]24)c1.

What is the InChIKey of (1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is AEUSHZFOCOJFAZ-YPJMQKPISA-N. The full InChI is InChI=1S/C29H37N3O4S/c1-37-21-14-8-11-19(17-21)31-26(33)23-22-15-16-29(36-22)24(23)28(35)32(20-12-6-3-7-13-20)25(29)27(34)30-18-9-4-2-5-10-18/h8,11,14-18,20,22-25H,2-7,9-10,12-13H2,1H3,(H,30,34)(H,31,33)/t22-,23+,24-,25+,29-/m1/s1.

What are the key properties of (1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-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 523.70 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-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 99768355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).