methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-oxobutan-2-yl]amino]thiophene-2-carboxylate

About methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-oxobutan-2-yl]amino]thiophene-2-carboxylate

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-oxobutan-2-yl]amino]thiophene-2-carboxylate (PubChem CID 123914512) has the molecular formula C29H40N2O5S and a molecular weight of 528.72 g/mol. Its IUPAC name is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-oxobutan-2-yl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Name	methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-oxobutan-2-yl]amino]thiophene-2-carboxylate
PubChem CID	123914512
Molecular Formula	C29H40N2O5S
Molecular Weight	528.72 g/mol
Exact Mass	528.27
IUPAC Name	methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-oxobutan-2-yl]amino]thiophene-2-carboxylate
SMILES	CCC(C(=O)N1CC2CC1CO2)N(C(=O)C1CCC(C)CC1)c1cc(C#CC(C)(C)C)sc1C(=O)OC
InChI	InChI=1S/C29H40N2O5S/c1-7-23(27(33)30-16-21-14-20(30)17-36-21)31(26(32)19-10-8-18(2)9-11-19)24-15-22(12-13-29(3,4)5)37-25(24)28(34)35-6/h15,18-21,23H,7-11,14,16-17H2,1-6H3
InChIKey	DREDFRGRWHSCHL-UHFFFAOYSA-N
XLogP	4.87
TPSA	76.15 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.72
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-oxobutan-2-yl]amino]thiophene-2-carboxylate?

The IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-oxobutan-2-yl]amino]thiophene-2-carboxylate (CID 123914512) is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-oxobutan-2-yl]amino]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-oxobutan-2-yl]amino]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-oxobutan-2-yl]amino]thiophene-2-carboxylate is CCC(C(=O)N1CC2CC1CO2)N(C(=O)C1CCC(C)CC1)c1cc(C#CC(C)(C)C)sc1C(=O)OC.

What is the InChIKey of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-oxobutan-2-yl]amino]thiophene-2-carboxylate?

The InChIKey is DREDFRGRWHSCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O5S/c1-7-23(27(33)30-16-21-14-20(30)17-36-21)31(26(32)19-10-8-18(2)9-11-19)24-15-22(12-13-29(3,4)5)37-25(24)28(34)35-6/h15,18-21,23H,7-11,14,16-17H2,1-6H3.

What are the key properties of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-oxobutan-2-yl]amino]thiophene-2-carboxylate?

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-oxobutan-2-yl]amino]thiophene-2-carboxylate has a molecular weight of 528.72 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-oxobutan-2-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 123914512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).