1-[2-[[3,3-dimethyl-1-(3-methyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;ethane;methane;propane;N-prop-2-enylformamide;prop-1-yne

C44H81N7O7 — CID 143100419

About 1-[2-[[3,3-dimethyl-1-(3-methyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;ethane;methane;propane;N-prop-2-enylformamide;prop-1-yne

1-[2-[[3,3-dimethyl-1-(3-methyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;ethane;methane;propane;N-prop-2-enylformamide;prop-1-yne (PubChem CID 143100419) has the molecular formula C44H81N7O7 and a molecular weight of 820.17 g/mol. Its IUPAC name is 1-[2-[[3,3-dimethyl-1-(3-methyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;ethane;methane;propane;N-prop-2-enylformamide;prop-1-yne.

Molecular Properties

• Compound Name: 1-[2-[[3,3-dimethyl-1-(3-methyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;ethane;methane;propane;N-prop-2-enylformamide;prop-1-yne
• PubChem CID: 143100419
• Molecular Formula: C44H81N7O7
• Molecular Weight: 820.17 g/mol
• Exact Mass: 819.62
• IUPAC Name: 1-[2-[[3,3-dimethyl-1-(3-methyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;ethane;methane;propane;N-prop-2-enylformamide;prop-1-yne
• SMILES: C.C#CC.C#CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC(CN1C(=O)CN(C)C1=O)C(C)(C)C)C(C)(C)C)C(C)=O.C=CCNC=O.CC.CC.CCC
• InChI: InChI=1S/C29H46N6O6.C4H7NO.C3H8.C3H4.2C2H6.CH4/c1-10-11-13-19(18(2)36)30-24(38)20-14-12-15-34(20)25(39)23(29(6,7)8)32-26(40)31-21(28(3,4)5)16-35-22(37)17-33(9)27(35)41;1-2-3-5-4-6;2*1-3-2;2*1-2;/h1,19-21,23H,11-17H2,2-9H3,(H,30,38)(H2,31,32,40);2,4H,1,3H2,(H,5,6);3H2,1-2H3;1H,2H3;2*1-2H3;1H4
• InChIKey: XNSYJEAKGNZEIH-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 177.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.17
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3,3-dimethyl-1-(3-methyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;ethane;methane;propane;N-prop-2-enylformamide;prop-1-yne?

The IUPAC name of 1-[2-[[3,3-dimethyl-1-(3-methyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;ethane;methane;propane;N-prop-2-enylformamide;prop-1-yne (CID 143100419) is 1-[2-[[3,3-dimethyl-1-(3-methyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;ethane;methane;propane;N-prop-2-enylformamide;prop-1-yne.

What is the SMILES notation for 1-[2-[[3,3-dimethyl-1-(3-methyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;ethane;methane;propane;N-prop-2-enylformamide;prop-1-yne?

The canonical SMILES for 1-[2-[[3,3-dimethyl-1-(3-methyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;ethane;methane;propane;N-prop-2-enylformamide;prop-1-yne is C.C#CC.C#CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC(CN1C(=O)CN(C)C1=O)C(C)(C)C)C(C)(C)C)C(C)=O.C=CCNC=O.CC.CC.CCC.

What is the InChIKey of 1-[2-[[3,3-dimethyl-1-(3-methyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;ethane;methane;propane;N-prop-2-enylformamide;prop-1-yne?

The InChIKey is XNSYJEAKGNZEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N6O6.C4H7NO.C3H8.C3H4.2C2H6.CH4/c1-10-11-13-19(18(2)36)30-24(38)20-14-12-15-34(20)25(39)23(29(6,7)8)32-26(40)31-21(28(3,4)5)16-35-22(37)17-33(9)27(35)41;1-2-3-5-4-6;2*1-3-2;2*1-2;/h1,19-21,23H,11-17H2,2-9H3,(H,30,38)(H2,31,32,40);2,4H,1,3H2,(H,5,6);3H2,1-2H3;1H,2H3;2*1-2H3;1H4.

What are the key properties of 1-[2-[[3,3-dimethyl-1-(3-methyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;ethane;methane;propane;N-prop-2-enylformamide;prop-1-yne?

1-[2-[[3,3-dimethyl-1-(3-methyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;ethane;methane;propane;N-prop-2-enylformamide;prop-1-yne has a molecular weight of 820.17 g/mol, XLogP of 6.15, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3,3-dimethyl-1-(3-methyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;ethane;methane;propane;N-prop-2-enylformamide;prop-1-yne is sourced from PubChem (CID 143100419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).