1-[(4-acetylcyclohexyl)methyl]-3-ethylsulfanylpyrrolidine-2,5-dione;6-[5-(2-aminoethylamino)pentylamino]hexan-3-one;N-[2-[2-[5-(5-aminopentylamino)pentyl-propylamino]-2-oxoethoxy]ethyl]-3-methylsulfanylpropanamide;1-(2-ethoxyethoxy)heptan-4-one

C60H118N8O10S2 — CID 165076461

IUPAC1-[(4-acetylcyclohexyl)methyl]-3-ethylsulfanylpyrrolidine-2,5-dione;6-[5-(2-aminoethylamino)pentylamino]hexan-3-one;N-[2-[2-[5-(5-aminopentylamino)pentyl-propylamino]-2-oxoethoxy]ethyl]-3-methylsulfanylpropanamide;1-(2-ethoxyethoxy)heptan-4-one
SMILESCCC(=O)CCCNCCCCCNCCN.CCCC(=O)CCCOCCOCC.CCCN(CCCCCNCCCCCN)C(=O)COCCNC(=O)CCSC.CCSC1CC(=O)N(CC2CCC(C(C)=O)CC2)C1=O
InChIInChI=1S/C21H44N4O3S.C15H23NO3S.C13H29N3O.C11H22O3/c1-3-15-25(16-9-5-8-13-23-12-7-4-6-11-22)21(27)19-28-17-14-24-20(26)10-18-29-2;1-3-20-13-8-14(18)16(15(13)19)9-11-4-6-12(7-5-11)10(2)17;1-2-13(17)7-6-11-15-9-4-3-5-10-16-12-8-14;1-3-6-11(12)7-5-8-14-10-9-13-4-2/h23H,3-19,22H2,1-2H3,(H,24,26);11-13H,3-9H2,1-2H3;15-16H,2-12,14H2,1H3;3-10H2,1-2H3
InChIKeyUJSPJXAXOCSNED-UHFFFAOYSA-N
MW1175.78 g/mol
LogP7.51
Rot. Bonds49

About 1-[(4-acetylcyclohexyl)methyl]-3-ethylsulfanylpyrrolidine-2,5-dione;6-[5-(2-aminoethylamino)pentylamino]hexan-3-one;N-[2-[2-[5-(5-aminopentylamino)pentyl-propylamino]-2-oxoethoxy]ethyl]-3-methylsulfanylpropanamide;1-(2-ethoxyethoxy)heptan-4-one

1-[(4-acetylcyclohexyl)methyl]-3-ethylsulfanylpyrrolidine-2,5-dione;6-[5-(2-aminoethylamino)pentylamino]hexan-3-one;N-[2-[2-[5-(5-aminopentylamino)pentyl-propylamino]-2-oxoethoxy]ethyl]-3-methylsulfanylpropanamide;1-(2-ethoxyethoxy)heptan-4-one (PubChem CID 165076461) has the molecular formula C60H118N8O10S2 and a molecular weight of 1175.78 g/mol. Its IUPAC name is 1-[(4-acetylcyclohexyl)methyl]-3-ethylsulfanylpyrrolidine-2,5-dione;6-[5-(2-aminoethylamino)pentylamino]hexan-3-one;N-[2-[2-[5-(5-aminopentylamino)pentyl-propylamino]-2-oxoethoxy]ethyl]-3-methylsulfanylpropanamide;1-(2-ethoxyethoxy)heptan-4-one.

Molecular Properties

Compound Name1-[(4-acetylcyclohexyl)methyl]-3-ethylsulfanylpyrrolidine-2,5-dione;6-[5-(2-aminoethylamino)pentylamino]hexan-3-one;N-[2-[2-[5-(5-aminopentylamino)pentyl-propylamino]-2-oxoethoxy]ethyl]-3-methylsulfanylpropanamide;1-(2-ethoxyethoxy)heptan-4-one
PubChem CID165076461
Molecular FormulaC60H118N8O10S2
Molecular Weight1175.78 g/mol
Exact Mass1174.84
IUPAC Name1-[(4-acetylcyclohexyl)methyl]-3-ethylsulfanylpyrrolidine-2,5-dione;6-[5-(2-aminoethylamino)pentylamino]hexan-3-one;N-[2-[2-[5-(5-aminopentylamino)pentyl-propylamino]-2-oxoethoxy]ethyl]-3-methylsulfanylpropanamide;1-(2-ethoxyethoxy)heptan-4-one
SMILESCCC(=O)CCCNCCCCCNCCN.CCCC(=O)CCCOCCOCC.CCCN(CCCCCNCCCCCN)C(=O)COCCNC(=O)CCSC.CCSC1CC(=O)N(CC2CCC(C(C)=O)CC2)C1=O
InChIInChI=1S/C21H44N4O3S.C15H23NO3S.C13H29N3O.C11H22O3/c1-3-15-25(16-9-5-8-13-23-12-7-4-6-11-22)21(27)19-28-17-14-24-20(26)10-18-29-2;1-3-20-13-8-14(18)16(15(13)19)9-11-4-6-12(7-5-11)10(2)17;1-2-13(17)7-6-11-15-9-4-3-5-10-16-12-8-14;1-3-6-11(12)7-5-8-14-10-9-13-4-2/h23H,3-19,22H2,1-2H3,(H,24,26);11-13H,3-9H2,1-2H3;15-16H,2-12,14H2,1H3;3-10H2,1-2H3
InChIKeyUJSPJXAXOCSNED-UHFFFAOYSA-N
XLogP7.51
TPSA253.82 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds49
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001175.78
LogP ≤ 57.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1-[(4-acetylcyclohexyl)methyl]-3-ethylsulfanylpyrrolidine-2,5-dione;6-[5-(2-aminoethylamino)pentylamino]hexan-3-one;N-[2-[2-[5-(5-aminopentylamino)pentyl-propylamino]-2-oxoethoxy]ethyl]-3-methylsulfanylpropanamide;1-(2-ethoxyethoxy)heptan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-acetylcyclohexyl)methyl]-3-ethylsulfanylpyrrolidine-2,5-dione;6-[5-(2-aminoethylamino)pentylamino]hexan-3-one;N-[2-[2-[5-(5-aminopentylamino)pentyl-propylamino]-2-oxoethoxy]ethyl]-3-methylsulfanylpropanamide;1-(2-ethoxyethoxy)heptan-4-one?
The IUPAC name of 1-[(4-acetylcyclohexyl)methyl]-3-ethylsulfanylpyrrolidine-2,5-dione;6-[5-(2-aminoethylamino)pentylamino]hexan-3-one;N-[2-[2-[5-(5-aminopentylamino)pentyl-propylamino]-2-oxoethoxy]ethyl]-3-methylsulfanylpropanamide;1-(2-ethoxyethoxy)heptan-4-one (CID 165076461) is 1-[(4-acetylcyclohexyl)methyl]-3-ethylsulfanylpyrrolidine-2,5-dione;6-[5-(2-aminoethylamino)pentylamino]hexan-3-one;N-[2-[2-[5-(5-aminopentylamino)pentyl-propylamino]-2-oxoethoxy]ethyl]-3-methylsulfanylpropanamide;1-(2-ethoxyethoxy)heptan-4-one.
What is the SMILES notation for 1-[(4-acetylcyclohexyl)methyl]-3-ethylsulfanylpyrrolidine-2,5-dione;6-[5-(2-aminoethylamino)pentylamino]hexan-3-one;N-[2-[2-[5-(5-aminopentylamino)pentyl-propylamino]-2-oxoethoxy]ethyl]-3-methylsulfanylpropanamide;1-(2-ethoxyethoxy)heptan-4-one?
The canonical SMILES for 1-[(4-acetylcyclohexyl)methyl]-3-ethylsulfanylpyrrolidine-2,5-dione;6-[5-(2-aminoethylamino)pentylamino]hexan-3-one;N-[2-[2-[5-(5-aminopentylamino)pentyl-propylamino]-2-oxoethoxy]ethyl]-3-methylsulfanylpropanamide;1-(2-ethoxyethoxy)heptan-4-one is CCC(=O)CCCNCCCCCNCCN.CCCC(=O)CCCOCCOCC.CCCN(CCCCCNCCCCCN)C(=O)COCCNC(=O)CCSC.CCSC1CC(=O)N(CC2CCC(C(C)=O)CC2)C1=O.
What is the InChIKey of 1-[(4-acetylcyclohexyl)methyl]-3-ethylsulfanylpyrrolidine-2,5-dione;6-[5-(2-aminoethylamino)pentylamino]hexan-3-one;N-[2-[2-[5-(5-aminopentylamino)pentyl-propylamino]-2-oxoethoxy]ethyl]-3-methylsulfanylpropanamide;1-(2-ethoxyethoxy)heptan-4-one?
The InChIKey is UJSPJXAXOCSNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N4O3S.C15H23NO3S.C13H29N3O.C11H22O3/c1-3-15-25(16-9-5-8-13-23-12-7-4-6-11-22)21(27)19-28-17-14-24-20(26)10-18-29-2;1-3-20-13-8-14(18)16(15(13)19)9-11-4-6-12(7-5-11)10(2)17;1-2-13(17)7-6-11-15-9-4-3-5-10-16-12-8-14;1-3-6-11(12)7-5-8-14-10-9-13-4-2/h23H,3-19,22H2,1-2H3,(H,24,26);11-13H,3-9H2,1-2H3;15-16H,2-12,14H2,1H3;3-10H2,1-2H3.
What are the key properties of 1-[(4-acetylcyclohexyl)methyl]-3-ethylsulfanylpyrrolidine-2,5-dione;6-[5-(2-aminoethylamino)pentylamino]hexan-3-one;N-[2-[2-[5-(5-aminopentylamino)pentyl-propylamino]-2-oxoethoxy]ethyl]-3-methylsulfanylpropanamide;1-(2-ethoxyethoxy)heptan-4-one?
1-[(4-acetylcyclohexyl)methyl]-3-ethylsulfanylpyrrolidine-2,5-dione;6-[5-(2-aminoethylamino)pentylamino]hexan-3-one;N-[2-[2-[5-(5-aminopentylamino)pentyl-propylamino]-2-oxoethoxy]ethyl]-3-methylsulfanylpropanamide;1-(2-ethoxyethoxy)heptan-4-one has a molecular weight of 1175.78 g/mol, XLogP of 7.51, 49 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-acetylcyclohexyl)methyl]-3-ethylsulfanylpyrrolidine-2,5-dione;6-[5-(2-aminoethylamino)pentylamino]hexan-3-one;N-[2-[2-[5-(5-aminopentylamino)pentyl-propylamino]-2-oxoethoxy]ethyl]-3-methylsulfanylpropanamide;1-(2-ethoxyethoxy)heptan-4-one is sourced from PubChem (CID 165076461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).