2-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;4-(4-ethoxy-1,3-dioxoisoindol-2-yl)-N-formylpentanamide;propane

C67H90N10O17S — CID 145256108

IUPAC2-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;4-(4-ethoxy-1,3-dioxoisoindol-2-yl)-N-formylpentanamide;propane
SMILESCCC.CCOc1cccc2c1C(=O)N(C(C)CCC(=O)NC=O)C2=O.CNC(=O)C(CCC=O)N1C(=O)c2cccc(OCC(=O)NCCOCCOCCOCCOCCOCCNC(C)=O)c2C1=O.[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(C)cc2)c2c1sc(C)c2C
InChIInChI=1S/C30H44N4O12.C18H20N4S.C16H18N2O5.C3H8/c1-22(36)32-8-11-41-13-15-43-17-19-45-20-18-44-16-14-42-12-9-33-26(37)21-46-25-7-3-5-23-27(25)30(40)34(29(23)39)24(6-4-10-35)28(38)31-2;1-10-5-7-14(8-6-10)17-16-11(2)12(3)23-18(16)22(13(4)19)15(20)9-21-17;1-3-23-12-6-4-5-11-14(12)16(22)18(15(11)21)10(2)7-8-13(20)17-9-19;1-3-2/h3,5,7,10,24H,4,6,8-9,11-21H2,1-2H3,(H,31,38)(H,32,36)(H,33,37);5-8,19-20H,9H2,1-4H3;4-6,9-10H,3,7-8H2,1-2H3,(H,17,19,20);3H2,1-2H3/b;19-13+,20-15+;;
InChIKeyFOBHPTNTRMYRBZ-NFVVNRDPSA-N
MW1339.58 g/mol
LogP5.93
Rot. Bonds34

About 2-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;4-(4-ethoxy-1,3-dioxoisoindol-2-yl)-N-formylpentanamide;propane

2-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;4-(4-ethoxy-1,3-dioxoisoindol-2-yl)-N-formylpentanamide;propane (PubChem CID 145256108) has the molecular formula C67H90N10O17S and a molecular weight of 1339.58 g/mol. Its IUPAC name is 2-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;4-(4-ethoxy-1,3-dioxoisoindol-2-yl)-N-formylpentanamide;propane.

Molecular Properties

Compound Name2-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;4-(4-ethoxy-1,3-dioxoisoindol-2-yl)-N-formylpentanamide;propane
PubChem CID145256108
Molecular FormulaC67H90N10O17S
Molecular Weight1339.58 g/mol
Exact Mass1338.62
IUPAC Name2-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;4-(4-ethoxy-1,3-dioxoisoindol-2-yl)-N-formylpentanamide;propane
SMILESCCC.CCOc1cccc2c1C(=O)N(C(C)CCC(=O)NC=O)C2=O.CNC(=O)C(CCC=O)N1C(=O)c2cccc(OCC(=O)NCCOCCOCCOCCOCCOCCNC(C)=O)c2C1=O.[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(C)cc2)c2c1sc(C)c2C
InChIInChI=1S/C30H44N4O12.C18H20N4S.C16H18N2O5.C3H8/c1-22(36)32-8-11-41-13-15-43-17-19-45-20-18-44-16-14-42-12-9-33-26(37)21-46-25-7-3-5-23-27(25)30(40)34(29(23)39)24(6-4-10-35)28(38)31-2;1-10-5-7-14(8-6-10)17-16-11(2)12(3)23-18(16)22(13(4)19)15(20)9-21-17;1-3-23-12-6-4-5-11-14(12)16(22)18(15(11)21)10(2)7-8-13(20)17-9-19;1-3-2/h3,5,7,10,24H,4,6,8-9,11-21H2,1-2H3,(H,31,38)(H,32,36)(H,33,37);5-8,19-20H,9H2,1-4H3;4-6,9-10H,3,7-8H2,1-2H3,(H,17,19,20);3H2,1-2H3/b;19-13+,20-15+;;
InChIKeyFOBHPTNTRMYRBZ-NFVVNRDPSA-N
XLogP5.93
TPSA353.21 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds34
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001339.58
LogP ≤ 55.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;4-(4-ethoxy-1,3-dioxoisoindol-2-yl)-N-formylpentanamide;propane with MolForge

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Related Compounds

2-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
CID 178004588
4-[1,3-dioxo-4-[2-oxo-2-(10-oxodecylamino)ethoxy]isoindol-2-yl]-N-formylpentanamide
CID 155057033
2-[4-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide
CID 135143965
4-[1,3-dioxo-4-[2-oxo-2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]ethoxy]isoindol-2-yl]-N-methyl-5-oxopentanamide;formaldehyde
CID 145256247
N'-[3-[[2-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propyl]-N-methylbutanediamide
CID 167048864
5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-imine;ethane;N-(4-methylphenyl)acetamide
CID 176970176
8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyoctanoic acid;2-methylpropane
CID 171566867
2,2-dimethylbutane;ethane;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;prop-1-ene
CID 144749952
3-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 145229617
4-[4-(4-aminobutoxy)-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;propane
CID 145256251
4-[4-[2-[[4-(aminomethyl)phenyl]methylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene
CID 145256263
2-[1,3-dioxo-4-[2-(2-propoxyethoxy)ethylamino]isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 155484544

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;4-(4-ethoxy-1,3-dioxoisoindol-2-yl)-N-formylpentanamide;propane?
The IUPAC name of 2-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;4-(4-ethoxy-1,3-dioxoisoindol-2-yl)-N-formylpentanamide;propane (CID 145256108) is 2-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;4-(4-ethoxy-1,3-dioxoisoindol-2-yl)-N-formylpentanamide;propane.
What is the SMILES notation for 2-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;4-(4-ethoxy-1,3-dioxoisoindol-2-yl)-N-formylpentanamide;propane?
The canonical SMILES for 2-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;4-(4-ethoxy-1,3-dioxoisoindol-2-yl)-N-formylpentanamide;propane is CCC.CCOc1cccc2c1C(=O)N(C(C)CCC(=O)NC=O)C2=O.CNC(=O)C(CCC=O)N1C(=O)c2cccc(OCC(=O)NCCOCCOCCOCCOCCOCCNC(C)=O)c2C1=O.[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(C)cc2)c2c1sc(C)c2C.
What is the InChIKey of 2-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;4-(4-ethoxy-1,3-dioxoisoindol-2-yl)-N-formylpentanamide;propane?
The InChIKey is FOBHPTNTRMYRBZ-NFVVNRDPSA-N. The full InChI is InChI=1S/C30H44N4O12.C18H20N4S.C16H18N2O5.C3H8/c1-22(36)32-8-11-41-13-15-43-17-19-45-20-18-44-16-14-42-12-9-33-26(37)21-46-25-7-3-5-23-27(25)30(40)34(29(23)39)24(6-4-10-35)28(38)31-2;1-10-5-7-14(8-6-10)17-16-11(2)12(3)23-18(16)22(13(4)19)15(20)9-21-17;1-3-23-12-6-4-5-11-14(12)16(22)18(15(11)21)10(2)7-8-13(20)17-9-19;1-3-2/h3,5,7,10,24H,4,6,8-9,11-21H2,1-2H3,(H,31,38)(H,32,36)(H,33,37);5-8,19-20H,9H2,1-4H3;4-6,9-10H,3,7-8H2,1-2H3,(H,17,19,20);3H2,1-2H3/b;19-13+,20-15+;;.
What are the key properties of 2-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;4-(4-ethoxy-1,3-dioxoisoindol-2-yl)-N-formylpentanamide;propane?
2-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;4-(4-ethoxy-1,3-dioxoisoindol-2-yl)-N-formylpentanamide;propane has a molecular weight of 1339.58 g/mol, XLogP of 5.93, 34 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;4-(4-ethoxy-1,3-dioxoisoindol-2-yl)-N-formylpentanamide;propane is sourced from PubChem (CID 145256108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).