tert-butyl 2-[5-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]propyl]-2-methylcycloheptyl]acetate

C31H46N2O4S — CID 123891285

About tert-butyl 2-[5-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]propyl]-2-methylcycloheptyl]acetate

tert-butyl 2-[5-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]propyl]-2-methylcycloheptyl]acetate (PubChem CID 123891285) has the molecular formula C31H46N2O4S and a molecular weight of 542.79 g/mol. Its IUPAC name is tert-butyl 2-[5-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]propyl]-2-methylcycloheptyl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]propyl]-2-methylcycloheptyl]acetate
• PubChem CID: 123891285
• Molecular Formula: C31H46N2O4S
• Molecular Weight: 542.79 g/mol
• Exact Mass: 542.32
• IUPAC Name: tert-butyl 2-[5-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]propyl]-2-methylcycloheptyl]acetate
• SMILES: CCC(c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(C)C(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C31H46N2O4S/c1-9-24(22-11-10-18(2)23(13-12-22)15-27(34)37-31(6,7)8)28-21(5)26(17-38-28)29(35)32-16-25-19(3)14-20(4)33-30(25)36/h14,17-18,22-24H,9-13,15-16H2,1-8H3,(H,32,35)(H,33,36)
• InChIKey: GCHJGNATVOPRAB-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 88.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.79
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]propyl]-2-methylcycloheptyl]acetate?

The IUPAC name of tert-butyl 2-[5-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]propyl]-2-methylcycloheptyl]acetate (CID 123891285) is tert-butyl 2-[5-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]propyl]-2-methylcycloheptyl]acetate.

What is the SMILES notation for tert-butyl 2-[5-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]propyl]-2-methylcycloheptyl]acetate?

The canonical SMILES for tert-butyl 2-[5-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]propyl]-2-methylcycloheptyl]acetate is CCC(c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(C)C(CC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 2-[5-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]propyl]-2-methylcycloheptyl]acetate?

The InChIKey is GCHJGNATVOPRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O4S/c1-9-24(22-11-10-18(2)23(13-12-22)15-27(34)37-31(6,7)8)28-21(5)26(17-38-28)29(35)32-16-25-19(3)14-20(4)33-30(25)36/h14,17-18,22-24H,9-13,15-16H2,1-8H3,(H,32,35)(H,33,36).

What are the key properties of tert-butyl 2-[5-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]propyl]-2-methylcycloheptyl]acetate?

tert-butyl 2-[5-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]propyl]-2-methylcycloheptyl]acetate has a molecular weight of 542.79 g/mol, XLogP of 6.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]propyl]-2-methylcycloheptyl]acetate is sourced from PubChem (CID 123891285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).