N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-1-[2-[3-(2,2-difluoropropylsulfinylmethyl)heptan-3-ylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane

C35H63F2N5O6S — CID 143105770

About N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-1-[2-[3-(2,2-difluoropropylsulfinylmethyl)heptan-3-ylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane

N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-1-[2-[3-(2,2-difluoropropylsulfinylmethyl)heptan-3-ylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane (PubChem CID 143105770) has the molecular formula C35H63F2N5O6S and a molecular weight of 719.98 g/mol. Its IUPAC name is N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-1-[2-[3-(2,2-difluoropropylsulfinylmethyl)heptan-3-ylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane.

Molecular Properties

• Compound Name: N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-1-[2-[3-(2,2-difluoropropylsulfinylmethyl)heptan-3-ylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane
• PubChem CID: 143105770
• Molecular Formula: C35H63F2N5O6S
• Molecular Weight: 719.98 g/mol
• Exact Mass: 719.45
• IUPAC Name: N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-1-[2-[3-(2,2-difluoropropylsulfinylmethyl)heptan-3-ylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane
• SMILES: CC.CCCCC(CC)(CS(=O)CC(C)(F)F)NC(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)C(=O)NC1CC1)C(C)(C)C
• InChI: InChI=1S/C33H57F2N5O6S.C2H6/c1-9-11-16-33(10-2,20-47(46)19-32(8,34)35)39-30(45)38-26(31(5,6)7)29(44)40-17-12-13-24(40)27(42)37-23(18-21(3)4)25(41)28(43)36-22-14-15-22;1-2/h21-24,26H,9-20H2,1-8H3,(H,36,43)(H,37,42)(H2,38,39,45);1-2H3
• InChIKey: XWJIIJFAAQMBQG-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 153.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.98
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-1-[2-[3-(2,2-difluoropropylsulfinylmethyl)heptan-3-ylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane?

The IUPAC name of N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-1-[2-[3-(2,2-difluoropropylsulfinylmethyl)heptan-3-ylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane (CID 143105770) is N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-1-[2-[3-(2,2-difluoropropylsulfinylmethyl)heptan-3-ylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane.

What is the SMILES notation for N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-1-[2-[3-(2,2-difluoropropylsulfinylmethyl)heptan-3-ylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane?

The canonical SMILES for N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-1-[2-[3-(2,2-difluoropropylsulfinylmethyl)heptan-3-ylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane is CC.CCCCC(CC)(CS(=O)CC(C)(F)F)NC(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)C(=O)NC1CC1)C(C)(C)C.

What is the InChIKey of N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-1-[2-[3-(2,2-difluoropropylsulfinylmethyl)heptan-3-ylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane?

The InChIKey is XWJIIJFAAQMBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57F2N5O6S.C2H6/c1-9-11-16-33(10-2,20-47(46)19-32(8,34)35)39-30(45)38-26(31(5,6)7)29(44)40-17-12-13-24(40)27(42)37-23(18-21(3)4)25(41)28(43)36-22-14-15-22;1-2/h21-24,26H,9-20H2,1-8H3,(H,36,43)(H,37,42)(H2,38,39,45);1-2H3.

What are the key properties of N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-1-[2-[3-(2,2-difluoropropylsulfinylmethyl)heptan-3-ylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane?

N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-1-[2-[3-(2,2-difluoropropylsulfinylmethyl)heptan-3-ylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane has a molecular weight of 719.98 g/mol, XLogP of 4.84, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-1-[2-[3-(2,2-difluoropropylsulfinylmethyl)heptan-3-ylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane is sourced from PubChem (CID 143105770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).