3-tert-butyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

About 3-tert-butyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

3-tert-butyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 4098089) has the molecular formula C29H39N3O4S and a molecular weight of 525.72 g/mol. Its IUPAC name is 3-tert-butyl-2-N-(2,3-dimethylcyclohexyl)-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	3-tert-butyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	4098089
Molecular Formula	C29H39N3O4S
Molecular Weight	525.72 g/mol
Exact Mass	525.27
IUPAC Name	3-tert-butyl-2-N-(2,3-dimethylcyclohexyl)-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)C2C3C=CC4(O3)C2C(=O)N(C(C)(C)C)C4C(=O)NC2CCCC(C)C2C)c1
InChI	InChI=1S/C29H39N3O4S/c1-16-9-7-12-20(17(16)2)31-26(34)24-29-14-13-21(36-29)22(23(29)27(35)32(24)28(3,4)5)25(33)30-18-10-8-11-19(15-18)37-6/h8,10-11,13-17,20-24H,7,9,12H2,1-6H3,(H,30,33)(H,31,34)
InChIKey	GMMMZTOGEXVRFV-UHFFFAOYSA-N
XLogP	4.24
TPSA	87.74 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.72
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-N-(2,3-dimethylcyclohexyl)-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 3-tert-butyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 4098089) is 3-tert-butyl-2-N-(2,3-dimethylcyclohexyl)-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 3-tert-butyl-2-N-(2,3-dimethylcyclohexyl)-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 3-tert-butyl-2-N-(2,3-dimethylcyclohexyl)-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)C2C3C=CC4(O3)C2C(=O)N(C(C)(C)C)C4C(=O)NC2CCCC(C)C2C)c1.

What is the InChIKey of 3-tert-butyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is GMMMZTOGEXVRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O4S/c1-16-9-7-12-20(17(16)2)31-26(34)24-29-14-13-21(36-29)22(23(29)27(35)32(24)28(3,4)5)25(33)30-18-10-8-11-19(15-18)37-6/h8,10-11,13-17,20-24H,7,9,12H2,1-6H3,(H,30,33)(H,31,34).

What are the key properties of 3-tert-butyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

3-tert-butyl-2-N-(2,3-dimethylcyclohexyl)-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 525.72 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-2-N-(2,3-dimethylcyclohexyl)-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 4098089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).