1-[1-(tert-butylsulfinylmethyl)cyclohexyl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-1-methylpyrrolidine-2-carboxamide;ethane

C38H71N5O6S — CID 143106062

About 1-[1-(tert-butylsulfinylmethyl)cyclohexyl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-1-methylpyrrolidine-2-carboxamide;ethane

1-[1-(tert-butylsulfinylmethyl)cyclohexyl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-1-methylpyrrolidine-2-carboxamide;ethane (PubChem CID 143106062) has the molecular formula C38H71N5O6S and a molecular weight of 726.08 g/mol. Its IUPAC name is 1-[1-(tert-butylsulfinylmethyl)cyclohexyl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-1-methylpyrrolidine-2-carboxamide;ethane.

Molecular Properties

• Compound Name: 1-[1-(tert-butylsulfinylmethyl)cyclohexyl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-1-methylpyrrolidine-2-carboxamide;ethane
• PubChem CID: 143106062
• Molecular Formula: C38H71N5O6S
• Molecular Weight: 726.08 g/mol
• Exact Mass: 725.51
• IUPAC Name: 1-[1-(tert-butylsulfinylmethyl)cyclohexyl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-1-methylpyrrolidine-2-carboxamide;ethane
• SMILES: C#CCCC(NC(=O)C1CCCN1C)C(=O)C(=O)NCCC.CC.CC.CC(C)(C)C(C=O)NC(=O)NC1(CS(=O)C(C)(C)C)CCCCC1
• InChI: InChI=1S/C18H34N2O3S.C16H25N3O3.2C2H6/c1-16(2,3)14(12-21)19-15(22)20-18(10-8-7-9-11-18)13-24(23)17(4,5)6;1-4-6-8-12(14(20)16(22)17-10-5-2)18-15(21)13-9-7-11-19(13)3;2*1-2/h12,14H,7-11,13H2,1-6H3,(H2,19,20,22);1,12-13H,5-11H2,2-3H3,(H,17,22)(H,18,21);2*1-2H3
• InChIKey: WTJQRMPXSRIDSG-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 153.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.08
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(tert-butylsulfinylmethyl)cyclohexyl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-1-methylpyrrolidine-2-carboxamide;ethane?

The IUPAC name of 1-[1-(tert-butylsulfinylmethyl)cyclohexyl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-1-methylpyrrolidine-2-carboxamide;ethane (CID 143106062) is 1-[1-(tert-butylsulfinylmethyl)cyclohexyl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-1-methylpyrrolidine-2-carboxamide;ethane.

What is the SMILES notation for 1-[1-(tert-butylsulfinylmethyl)cyclohexyl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-1-methylpyrrolidine-2-carboxamide;ethane?

The canonical SMILES for 1-[1-(tert-butylsulfinylmethyl)cyclohexyl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-1-methylpyrrolidine-2-carboxamide;ethane is C#CCCC(NC(=O)C1CCCN1C)C(=O)C(=O)NCCC.CC.CC.CC(C)(C)C(C=O)NC(=O)NC1(CS(=O)C(C)(C)C)CCCCC1.

What is the InChIKey of 1-[1-(tert-butylsulfinylmethyl)cyclohexyl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-1-methylpyrrolidine-2-carboxamide;ethane?

The InChIKey is WTJQRMPXSRIDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O3S.C16H25N3O3.2C2H6/c1-16(2,3)14(12-21)19-15(22)20-18(10-8-7-9-11-18)13-24(23)17(4,5)6;1-4-6-8-12(14(20)16(22)17-10-5-2)18-15(21)13-9-7-11-19(13)3;2*1-2/h12,14H,7-11,13H2,1-6H3,(H2,19,20,22);1,12-13H,5-11H2,2-3H3,(H,17,22)(H,18,21);2*1-2H3.

What are the key properties of 1-[1-(tert-butylsulfinylmethyl)cyclohexyl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-1-methylpyrrolidine-2-carboxamide;ethane?

1-[1-(tert-butylsulfinylmethyl)cyclohexyl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-1-methylpyrrolidine-2-carboxamide;ethane has a molecular weight of 726.08 g/mol, XLogP of 5.28, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(tert-butylsulfinylmethyl)cyclohexyl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-1-methylpyrrolidine-2-carboxamide;ethane is sourced from PubChem (CID 143106062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).