(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;1-ethenylpyrrolidin-2-one;ethyl 4-bromo-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)butanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;methanamine;prop-2-yn-1-amine;N,2,2-trimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanamide

C74H120Br2N12O16 — CID 157160887

IUPAC(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;1-ethenylpyrrolidin-2-one;ethyl 4-bromo-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)butanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;methanamine;prop-2-yn-1-amine;N,2,2-trimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanamide
SMILESC#CCN.C#CCNC(CC(C)(C)C(=O)NC)N1CCCC1=O.C#CCNC(CC(C)(C)C(=O)OCC)N1CCCC1=O.C#CCNC(CC(C)(C)C(=O)ON1C(=O)CCC1=O)N1CCCC1=O.C=CN1CCCC1=O.CCOC(=O)C(C)(C)Br.CCOC(=O)C(C)(C)CC(Br)N1CCCC1=O.CN
InChIInChI=1S/C17H23N3O5.C15H24N2O3.C14H23N3O2.C12H20BrNO3.C6H11BrO2.C6H9NO.C3H5N.CH5N/c1-4-9-18-12(19-10-5-6-13(19)21)11-17(2,3)16(24)25-20-14(22)7-8-15(20)23;1-5-9-16-12(17-10-7-8-13(17)18)11-15(3,4)14(19)20-6-2;1-5-8-16-11(17-9-6-7-12(17)18)10-14(2,3)13(19)15-4;1-4-17-11(16)12(2,3)8-9(13)14-7-5-6-10(14)15;1-4-9-5(8)6(2,3)7;1-2-7-5-3-4-6(7)8;1-2-3-4;1-2/h1,12,18H,5-11H2,2-3H3;1,12,16H,6-11H2,2-4H3;1,11,16H,6-10H2,2-4H3,(H,15,19);9H,4-8H2,1-3H3;4H2,1-3H3;2H,1,3-5H2;1H,3-4H2;2H2,1H3
InChIKeyAMJAANDAEPHKHM-UHFFFAOYSA-N
MW1593.65 g/mol
LogP5.58
Rot. Bonds28

About (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;1-ethenylpyrrolidin-2-one;ethyl 4-bromo-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)butanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;methanamine;prop-2-yn-1-amine;N,2,2-trimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanamide

(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;1-ethenylpyrrolidin-2-one;ethyl 4-bromo-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)butanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;methanamine;prop-2-yn-1-amine;N,2,2-trimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanamide (PubChem CID 157160887) has the molecular formula C74H120Br2N12O16 and a molecular weight of 1593.65 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;1-ethenylpyrrolidin-2-one;ethyl 4-bromo-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)butanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;methanamine;prop-2-yn-1-amine;N,2,2-trimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanamide.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;1-ethenylpyrrolidin-2-one;ethyl 4-bromo-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)butanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;methanamine;prop-2-yn-1-amine;N,2,2-trimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanamide
PubChem CID157160887
Molecular FormulaC74H120Br2N12O16
Molecular Weight1593.65 g/mol
Exact Mass1590.73
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;1-ethenylpyrrolidin-2-one;ethyl 4-bromo-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)butanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;methanamine;prop-2-yn-1-amine;N,2,2-trimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanamide
SMILESC#CCN.C#CCNC(CC(C)(C)C(=O)NC)N1CCCC1=O.C#CCNC(CC(C)(C)C(=O)OCC)N1CCCC1=O.C#CCNC(CC(C)(C)C(=O)ON1C(=O)CCC1=O)N1CCCC1=O.C=CN1CCCC1=O.CCOC(=O)C(C)(C)Br.CCOC(=O)C(C)(C)CC(Br)N1CCCC1=O.CN
InChIInChI=1S/C17H23N3O5.C15H24N2O3.C14H23N3O2.C12H20BrNO3.C6H11BrO2.C6H9NO.C3H5N.CH5N/c1-4-9-18-12(19-10-5-6-13(19)21)11-17(2,3)16(24)25-20-14(22)7-8-15(20)23;1-5-9-16-12(17-10-7-8-13(17)18)11-15(3,4)14(19)20-6-2;1-5-8-16-11(17-9-6-7-12(17)18)10-14(2,3)13(19)15-4;1-4-17-11(16)12(2,3)8-9(13)14-7-5-6-10(14)15;1-4-9-5(8)6(2,3)7;1-2-7-5-3-4-6(7)8;1-2-3-4;1-2/h1,12,18H,5-11H2,2-3H3;1,12,16H,6-11H2,2-4H3;1,11,16H,6-10H2,2-4H3,(H,15,19);9H,4-8H2,1-3H3;4H2,1-3H3;2H,1,3-5H2;1H,3-4H2;2H2,1H3
InChIKeyAMJAANDAEPHKHM-UHFFFAOYSA-N
XLogP5.58
TPSA361.36 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001593.65
LogP ≤ 55.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;1-ethenylpyrrolidin-2-one;ethyl 4-bromo-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)butanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;methanamine;prop-2-yn-1-amine;N,2,2-trimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;1-ethenylpyrrolidin-2-one;ethyl 4-bromo-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)butanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;methanamine;prop-2-yn-1-amine;N,2,2-trimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanamide?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;1-ethenylpyrrolidin-2-one;ethyl 4-bromo-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)butanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;methanamine;prop-2-yn-1-amine;N,2,2-trimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanamide (CID 157160887) is (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;1-ethenylpyrrolidin-2-one;ethyl 4-bromo-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)butanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;methanamine;prop-2-yn-1-amine;N,2,2-trimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanamide.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;1-ethenylpyrrolidin-2-one;ethyl 4-bromo-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)butanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;methanamine;prop-2-yn-1-amine;N,2,2-trimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanamide?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;1-ethenylpyrrolidin-2-one;ethyl 4-bromo-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)butanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;methanamine;prop-2-yn-1-amine;N,2,2-trimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanamide is C#CCN.C#CCNC(CC(C)(C)C(=O)NC)N1CCCC1=O.C#CCNC(CC(C)(C)C(=O)OCC)N1CCCC1=O.C#CCNC(CC(C)(C)C(=O)ON1C(=O)CCC1=O)N1CCCC1=O.C=CN1CCCC1=O.CCOC(=O)C(C)(C)Br.CCOC(=O)C(C)(C)CC(Br)N1CCCC1=O.CN.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;1-ethenylpyrrolidin-2-one;ethyl 4-bromo-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)butanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;methanamine;prop-2-yn-1-amine;N,2,2-trimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanamide?
The InChIKey is AMJAANDAEPHKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5.C15H24N2O3.C14H23N3O2.C12H20BrNO3.C6H11BrO2.C6H9NO.C3H5N.CH5N/c1-4-9-18-12(19-10-5-6-13(19)21)11-17(2,3)16(24)25-20-14(22)7-8-15(20)23;1-5-9-16-12(17-10-7-8-13(17)18)11-15(3,4)14(19)20-6-2;1-5-8-16-11(17-9-6-7-12(17)18)10-14(2,3)13(19)15-4;1-4-17-11(16)12(2,3)8-9(13)14-7-5-6-10(14)15;1-4-9-5(8)6(2,3)7;1-2-7-5-3-4-6(7)8;1-2-3-4;1-2/h1,12,18H,5-11H2,2-3H3;1,12,16H,6-11H2,2-4H3;1,11,16H,6-10H2,2-4H3,(H,15,19);9H,4-8H2,1-3H3;4H2,1-3H3;2H,1,3-5H2;1H,3-4H2;2H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;1-ethenylpyrrolidin-2-one;ethyl 4-bromo-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)butanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;methanamine;prop-2-yn-1-amine;N,2,2-trimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanamide?
(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;1-ethenylpyrrolidin-2-one;ethyl 4-bromo-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)butanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;methanamine;prop-2-yn-1-amine;N,2,2-trimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanamide has a molecular weight of 1593.65 g/mol, XLogP of 5.58, 28 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;1-ethenylpyrrolidin-2-one;ethyl 4-bromo-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)butanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate;methanamine;prop-2-yn-1-amine;N,2,2-trimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanamide is sourced from PubChem (CID 157160887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).