N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane

C33H64N6O5S — CID 143358620

About N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane

N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane (PubChem CID 143358620) has the molecular formula C33H64N6O5S and a molecular weight of 656.98 g/mol. Its IUPAC name is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane.

Molecular Properties

• Compound Name: N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane
• PubChem CID: 143358620
• Molecular Formula: C33H64N6O5S
• Molecular Weight: 656.98 g/mol
• Exact Mass: 656.47
• IUPAC Name: N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane
• SMILES: CC.CCC.CSN(C)CC(NC(=O)NC(C(=O)N1CCCC1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C28H50N6O5S.C3H8.C2H6/c1-27(2,3)20(16-33(7)40-8)31-26(39)32-22(28(4,5)6)25(38)34-14-10-13-19(34)24(37)30-18(21(35)23(29)36)15-17-11-9-12-17;1-3-2;1-2/h17-20,22H,9-16H2,1-8H3,(H2,29,36)(H,30,37)(H2,31,32,39);3H2,1-2H3;1-2H3
• InChIKey: CLOQPPNMROQPTL-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 153.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.98
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane?

The IUPAC name of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane (CID 143358620) is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane.

What is the SMILES notation for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane?

The canonical SMILES for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane is CC.CCC.CSN(C)CC(NC(=O)NC(C(=O)N1CCCC1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane?

The InChIKey is CLOQPPNMROQPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N6O5S.C3H8.C2H6/c1-27(2,3)20(16-33(7)40-8)31-26(39)32-22(28(4,5)6)25(38)34-14-10-13-19(34)24(37)30-18(21(35)23(29)36)15-17-11-9-12-17;1-3-2;1-2/h17-20,22H,9-16H2,1-8H3,(H2,29,36)(H,30,37)(H2,31,32,39);3H2,1-2H3;1-2H3.

What are the key properties of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane?

N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane has a molecular weight of 656.98 g/mol, XLogP of 4.49, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane is sourced from PubChem (CID 143358620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).