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

C39H71N7O6S2 — CID 143356550

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

N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-[methyl-(N-methylanilino)sulfanyloxyamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane;sulfane (PubChem CID 143356550) has the molecular formula C39H71N7O6S2 and a molecular weight of 798.17 g/mol. Its IUPAC name is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-[methyl-(N-methylanilino)sulfanyloxyamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane;sulfane.

Molecular Properties

• Compound Name: N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-[methyl-(N-methylanilino)sulfanyloxyamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane;sulfane
• PubChem CID: 143356550
• Molecular Formula: C39H71N7O6S2
• Molecular Weight: 798.17 g/mol
• Exact Mass: 797.49
• IUPAC Name: N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-[methyl-(N-methylanilino)sulfanyloxyamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane;sulfane
• SMILES: CC.CCC.CN(CC(NC(=O)NC(C(=O)N1CCCC1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(C)(C)C)OSN(C)c1ccccc1.S
• InChI: InChI=1S/C34H55N7O6S.C3H8.C2H6.H2S/c1-33(2,3)26(21-39(7)47-48-40(8)23-16-10-9-11-17-23)37-32(46)38-28(34(4,5)6)31(45)41-19-13-18-25(41)30(44)36-24(27(42)29(35)43)20-22-14-12-15-22;1-3-2;1-2;/h9-11,16-17,22,24-26,28H,12-15,18-21H2,1-8H3,(H2,35,43)(H,36,44)(H2,37,38,46);3H2,1-2H3;1-2H3;1H2
• InChIKey: SNPVSGJLTNVVRW-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 166.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.17
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', '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-(N-methylanilino)sulfanyloxyamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane;sulfane?

The IUPAC name of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-[methyl-(N-methylanilino)sulfanyloxyamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane;sulfane (CID 143356550) is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-[methyl-(N-methylanilino)sulfanyloxyamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane;sulfane.

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

The canonical SMILES for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-[methyl-(N-methylanilino)sulfanyloxyamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane;sulfane is CC.CCC.CN(CC(NC(=O)NC(C(=O)N1CCCC1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(C)(C)C)OSN(C)c1ccccc1.S.

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

The InChIKey is SNPVSGJLTNVVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55N7O6S.C3H8.C2H6.H2S/c1-33(2,3)26(21-39(7)47-48-40(8)23-16-10-9-11-17-23)37-32(46)38-28(34(4,5)6)31(45)41-19-13-18-25(41)30(44)36-24(27(42)29(35)43)20-22-14-12-15-22;1-3-2;1-2;/h9-11,16-17,22,24-26,28H,12-15,18-21H2,1-8H3,(H2,35,43)(H,36,44)(H2,37,38,46);3H2,1-2H3;1-2H3;1H2.

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

N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-[methyl-(N-methylanilino)sulfanyloxyamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane;sulfane has a molecular weight of 798.17 g/mol, XLogP of 5.95, 15 rotatable bonds, 4 hydrogen bond donors, and 9 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-(N-methylanilino)sulfanyloxyamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane;sulfane is sourced from PubChem (CID 143356550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).