1-[1-[[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexyl]-3-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]urea

C27H44N4O4 — CID 143101488

About 1-[1-[[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexyl]-3-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]urea

1-[1-[[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexyl]-3-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]urea (PubChem CID 143101488) has the molecular formula C27H44N4O4 and a molecular weight of 488.67 g/mol. Its IUPAC name is 1-[1-[[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexyl]-3-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[1-[[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexyl]-3-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]urea
• PubChem CID: 143101488
• Molecular Formula: C27H44N4O4
• Molecular Weight: 488.67 g/mol
• Exact Mass: 488.34
• IUPAC Name: 1-[1-[[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexyl]-3-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]urea
• SMILES: CC1CCCN1C(=O)C(NC(=O)NC1(CNc2c(C(C)(C)C)c(=O)c2=O)CCCCC1)C(C)(C)C
• InChI: InChI=1S/C27H44N4O4/c1-17-12-11-15-31(17)23(34)22(26(5,6)7)29-24(35)30-27(13-9-8-10-14-27)16-28-19-18(25(2,3)4)20(32)21(19)33/h17,22,28H,8-16H2,1-7H3,(H2,29,30,35)
• InChIKey: JHIPRBCUKLZFJS-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.67
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexyl]-3-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]urea?

The IUPAC name of 1-[1-[[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexyl]-3-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]urea (CID 143101488) is 1-[1-[[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexyl]-3-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]urea.

What is the SMILES notation for 1-[1-[[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexyl]-3-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]urea?

The canonical SMILES for 1-[1-[[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexyl]-3-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]urea is CC1CCCN1C(=O)C(NC(=O)NC1(CNc2c(C(C)(C)C)c(=O)c2=O)CCCCC1)C(C)(C)C.

What is the InChIKey of 1-[1-[[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexyl]-3-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]urea?

The InChIKey is JHIPRBCUKLZFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O4/c1-17-12-11-15-31(17)23(34)22(26(5,6)7)29-24(35)30-27(13-9-8-10-14-27)16-28-19-18(25(2,3)4)20(32)21(19)33/h17,22,28H,8-16H2,1-7H3,(H2,29,30,35).

What are the key properties of 1-[1-[[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexyl]-3-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]urea?

1-[1-[[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexyl]-3-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]urea has a molecular weight of 488.67 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexyl]-3-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]urea is sourced from PubChem (CID 143101488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).