3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-(2-methyl-4-pentan-2-yloxybutan-2-yl)propanamide;ethane;[4-[2-[(2-formamidoacetyl)amino]propanoylamino]phenyl]methyl acetate;propane

C40H69N5O9 — CID 177366434

IUPAC3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-(2-methyl-4-pentan-2-yloxybutan-2-yl)propanamide;ethane;[4-[2-[(2-formamidoacetyl)amino]propanoylamino]phenyl]methyl acetate;propane
SMILESCC.CC(=O)OCc1ccc(NC(=O)C(C)NC(=O)CNC=O)cc1.CCC.CCCC(C)OCCC(C)(C)NC(=O)CCN1C(=O)CC(C(C)C)C1=O
InChIInChI=1S/C20H36N2O4.C15H19N3O5.C3H8.C2H6/c1-7-8-15(4)26-12-10-20(5,6)21-17(23)9-11-22-18(24)13-16(14(2)3)19(22)25;1-10(17-14(21)7-16-9-19)15(22)18-13-5-3-12(4-6-13)8-23-11(2)20;1-3-2;1-2/h14-16H,7-13H2,1-6H3,(H,21,23);3-6,9-10H,7-8H2,1-2H3,(H,16,19)(H,17,21)(H,18,22);3H2,1-2H3;1-2H3
InChIKeyDYWHMAAQPCLCKX-UHFFFAOYSA-N
MW764.02 g/mol
LogP5.28
Rot. Bonds19

About 3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-(2-methyl-4-pentan-2-yloxybutan-2-yl)propanamide;ethane;[4-[2-[(2-formamidoacetyl)amino]propanoylamino]phenyl]methyl acetate;propane

3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-(2-methyl-4-pentan-2-yloxybutan-2-yl)propanamide;ethane;[4-[2-[(2-formamidoacetyl)amino]propanoylamino]phenyl]methyl acetate;propane (PubChem CID 177366434) has the molecular formula C40H69N5O9 and a molecular weight of 764.02 g/mol. Its IUPAC name is 3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-(2-methyl-4-pentan-2-yloxybutan-2-yl)propanamide;ethane;[4-[2-[(2-formamidoacetyl)amino]propanoylamino]phenyl]methyl acetate;propane.

Molecular Properties

Compound Name3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-(2-methyl-4-pentan-2-yloxybutan-2-yl)propanamide;ethane;[4-[2-[(2-formamidoacetyl)amino]propanoylamino]phenyl]methyl acetate;propane
PubChem CID177366434
Molecular FormulaC40H69N5O9
Molecular Weight764.02 g/mol
Exact Mass763.51
IUPAC Name3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-(2-methyl-4-pentan-2-yloxybutan-2-yl)propanamide;ethane;[4-[2-[(2-formamidoacetyl)amino]propanoylamino]phenyl]methyl acetate;propane
SMILESCC.CC(=O)OCc1ccc(NC(=O)C(C)NC(=O)CNC=O)cc1.CCC.CCCC(C)OCCC(C)(C)NC(=O)CCN1C(=O)CC(C(C)C)C1=O
InChIInChI=1S/C20H36N2O4.C15H19N3O5.C3H8.C2H6/c1-7-8-15(4)26-12-10-20(5,6)21-17(23)9-11-22-18(24)13-16(14(2)3)19(22)25;1-10(17-14(21)7-16-9-19)15(22)18-13-5-3-12(4-6-13)8-23-11(2)20;1-3-2;1-2/h14-16H,7-13H2,1-6H3,(H,21,23);3-6,9-10H,7-8H2,1-2H3,(H,16,19)(H,17,21)(H,18,22);3H2,1-2H3;1-2H3
InChIKeyDYWHMAAQPCLCKX-UHFFFAOYSA-N
XLogP5.28
TPSA189.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.02
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-(2-methyl-4-pentan-2-yloxybutan-2-yl)propanamide;ethane;[4-[2-[(2-formamidoacetyl)amino]propanoylamino]phenyl]methyl acetate;propane?
The IUPAC name of 3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-(2-methyl-4-pentan-2-yloxybutan-2-yl)propanamide;ethane;[4-[2-[(2-formamidoacetyl)amino]propanoylamino]phenyl]methyl acetate;propane (CID 177366434) is 3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-(2-methyl-4-pentan-2-yloxybutan-2-yl)propanamide;ethane;[4-[2-[(2-formamidoacetyl)amino]propanoylamino]phenyl]methyl acetate;propane.
What is the SMILES notation for 3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-(2-methyl-4-pentan-2-yloxybutan-2-yl)propanamide;ethane;[4-[2-[(2-formamidoacetyl)amino]propanoylamino]phenyl]methyl acetate;propane?
The canonical SMILES for 3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-(2-methyl-4-pentan-2-yloxybutan-2-yl)propanamide;ethane;[4-[2-[(2-formamidoacetyl)amino]propanoylamino]phenyl]methyl acetate;propane is CC.CC(=O)OCc1ccc(NC(=O)C(C)NC(=O)CNC=O)cc1.CCC.CCCC(C)OCCC(C)(C)NC(=O)CCN1C(=O)CC(C(C)C)C1=O.
What is the InChIKey of 3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-(2-methyl-4-pentan-2-yloxybutan-2-yl)propanamide;ethane;[4-[2-[(2-formamidoacetyl)amino]propanoylamino]phenyl]methyl acetate;propane?
The InChIKey is DYWHMAAQPCLCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O4.C15H19N3O5.C3H8.C2H6/c1-7-8-15(4)26-12-10-20(5,6)21-17(23)9-11-22-18(24)13-16(14(2)3)19(22)25;1-10(17-14(21)7-16-9-19)15(22)18-13-5-3-12(4-6-13)8-23-11(2)20;1-3-2;1-2/h14-16H,7-13H2,1-6H3,(H,21,23);3-6,9-10H,7-8H2,1-2H3,(H,16,19)(H,17,21)(H,18,22);3H2,1-2H3;1-2H3.
What are the key properties of 3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-(2-methyl-4-pentan-2-yloxybutan-2-yl)propanamide;ethane;[4-[2-[(2-formamidoacetyl)amino]propanoylamino]phenyl]methyl acetate;propane?
3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-(2-methyl-4-pentan-2-yloxybutan-2-yl)propanamide;ethane;[4-[2-[(2-formamidoacetyl)amino]propanoylamino]phenyl]methyl acetate;propane has a molecular weight of 764.02 g/mol, XLogP of 5.28, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-(2-methyl-4-pentan-2-yloxybutan-2-yl)propanamide;ethane;[4-[2-[(2-formamidoacetyl)amino]propanoylamino]phenyl]methyl acetate;propane is sourced from PubChem (CID 177366434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).