N-[2-[3-[2,3-bis[3-[2-(ethenylsulfonylamino)ethoxy]-2-hydroxypropoxy]propoxy]-2-hydroxypropoxy]ethyl]ethenesulfonamide;N-(2-hydroxyethyl)prop-2-enamide;methane;7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one

C50H98N4O22S3 — CID 158210689

IUPACN-[2-[3-[2,3-bis[3-[2-(ethenylsulfonylamino)ethoxy]-2-hydroxypropoxy]propoxy]-2-hydroxypropoxy]ethyl]ethenesulfonamide;N-(2-hydroxyethyl)prop-2-enamide;methane;7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one
SMILESC.C.C.C=CC(=O)CCCCOCCOCCOCCCCC(=O)C=C.C=CC(=O)NCCO.C=CS(=O)(=O)NCCOCC(O)COCC(COCC(O)COCCNS(=O)(=O)C=C)OCC(O)COCCNS(=O)(=O)C=C
InChIInChI=1S/C24H47N3O15S3.C18H30O5.C5H9NO2.3CH4/c1-4-43(31,32)25-7-10-37-13-21(28)16-40-19-24(42-18-23(30)15-39-12-9-27-45(35,36)6-3)20-41-17-22(29)14-38-11-8-26-44(33,34)5-2;1-3-17(19)9-5-7-11-21-13-15-23-16-14-22-12-8-6-10-18(20)4-2;1-2-5(8)6-3-4-7;;;/h4-6,21-30H,1-3,7-20H2;3-4H,1-2,5-16H2;2,7H,1,3-4H2,(H,6,8);3*1H4
InChIKeyGCARSVAXZCBGKX-UHFFFAOYSA-N
MW1203.54 g/mol
LogP0.80
Rot. Bonds53

About N-[2-[3-[2,3-bis[3-[2-(ethenylsulfonylamino)ethoxy]-2-hydroxypropoxy]propoxy]-2-hydroxypropoxy]ethyl]ethenesulfonamide;N-(2-hydroxyethyl)prop-2-enamide;methane;7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one

N-[2-[3-[2,3-bis[3-[2-(ethenylsulfonylamino)ethoxy]-2-hydroxypropoxy]propoxy]-2-hydroxypropoxy]ethyl]ethenesulfonamide;N-(2-hydroxyethyl)prop-2-enamide;methane;7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one (PubChem CID 158210689) has the molecular formula C50H98N4O22S3 and a molecular weight of 1203.54 g/mol. Its IUPAC name is N-[2-[3-[2,3-bis[3-[2-(ethenylsulfonylamino)ethoxy]-2-hydroxypropoxy]propoxy]-2-hydroxypropoxy]ethyl]ethenesulfonamide;N-(2-hydroxyethyl)prop-2-enamide;methane;7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one.

Molecular Properties

Compound NameN-[2-[3-[2,3-bis[3-[2-(ethenylsulfonylamino)ethoxy]-2-hydroxypropoxy]propoxy]-2-hydroxypropoxy]ethyl]ethenesulfonamide;N-(2-hydroxyethyl)prop-2-enamide;methane;7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one
PubChem CID158210689
Molecular FormulaC50H98N4O22S3
Molecular Weight1203.54 g/mol
Exact Mass1202.58
IUPAC NameN-[2-[3-[2,3-bis[3-[2-(ethenylsulfonylamino)ethoxy]-2-hydroxypropoxy]propoxy]-2-hydroxypropoxy]ethyl]ethenesulfonamide;N-(2-hydroxyethyl)prop-2-enamide;methane;7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one
SMILESC.C.C.C=CC(=O)CCCCOCCOCCOCCCCC(=O)C=C.C=CC(=O)NCCO.C=CS(=O)(=O)NCCOCC(O)COCC(COCC(O)COCCNS(=O)(=O)C=C)OCC(O)COCCNS(=O)(=O)C=C
InChIInChI=1S/C24H47N3O15S3.C18H30O5.C5H9NO2.3CH4/c1-4-43(31,32)25-7-10-37-13-21(28)16-40-19-24(42-18-23(30)15-39-12-9-27-45(35,36)6-3)20-41-17-22(29)14-38-11-8-26-44(33,34)5-2;1-3-17(19)9-5-7-11-21-13-15-23-16-14-22-12-8-6-10-18(20)4-2;1-2-5(8)6-3-4-7;;;/h4-6,21-30H,1-3,7-20H2;3-4H,1-2,5-16H2;2,7H,1,3-4H2,(H,6,8);3*1H4
InChIKeyGCARSVAXZCBGKX-UHFFFAOYSA-N
XLogP0.80
TPSA365.74 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds53
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.54
LogP ≤ 50.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[3-[2,3-bis[3-[2-(ethenylsulfonylamino)ethoxy]-2-hydroxypropoxy]propoxy]-2-hydroxypropoxy]ethyl]ethenesulfonamide;N-(2-hydroxyethyl)prop-2-enamide;methane;7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one with MolForge

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Related Compounds

N-[3-[2-(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]-2-[3-(prop-2-enoylamino)propoxymethyl]propoxy]propyl]prop-2-enamide;N-[3-[(2S,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide;N-[3-[(2R,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide
CID 158869806
N-[2-hydroxy-3-[4-(2-hydroxy-5-oxohept-6-enoxy)butoxy]propyl]prop-2-enamide
CID 58402357
N-[3-[3,4-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide
CID 144750197
N-[[5-[2,3-bis[2-hydroxy-5-[(prop-2-enoylamino)methoxy]pentoxy]propoxy]-4-hydroxypentoxy]methyl]prop-2-enamide;N-[[3-[2-[2,2-bis[2-[2-hydroxy-3-[(prop-2-enoylamino)methoxy]propoxy]ethoxymethyl]butoxy]ethoxy]-2-hydroxypropoxy]methyl]prop-2-enamide;ethene;N-[2-[2-(hydroperoxymethyl)-3-[2-[(prop-2-enoylamino)methoxy]ethoxy]-2-[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]propoxy]ethoxymethyl]prop-2-enamide
CID 157199085
N-[3-[4-[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide
CID 11522493
6-(prop-2-enoylamino)-N-[2-[2-[2-[6-(prop-2-enoylamino)hexanoylamino]ethoxy]ethoxy]ethyl]hexanamide
CID 166503839
N-[2-[2-[2-[acetyl(ethenyl)amino]ethoxy]ethoxy]ethyl]-N-ethenylacetamide;N-(1,2-dihydroxy-4-oxohex-5-enyl)prop-2-enamide;N-(2,3-dihydroxy-6-oxooct-7-enyl)prop-2-enamide;1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]pyrrole-2,5-dione;N-[2-[2-(3-ethenylsulfonylpropoxy)ethoxy]ethyl]ethenesulfonamide;N-[2-hydroxy-3-[4-(2-hydroxy-5-oxohept-6-enoxy)butoxy]propyl]prop-2-enamide;N-[2-hydroxy-3-[2-(2-hydroxy-5-oxohept-6-enoxy)ethoxy]propyl]prop-2-enamide;N-[2-hydroxy-3-(prop-2-enoylamino)propyl]prop-2-enamide;N-(2-methyl-4-oxohex-5-enyl)prop-2-enamide;N-[3-[2-(5-oxohept-6-enoxy)ethoxy]propyl]prop-2-enamide;N-[2-[2-(4-oxohex-5-enoxy)ethoxy]ethyl]prop-2-enamide;N-(4-oxohex-5-enyl)prop-2-enamide;N-[3-[2-[2-[3-(prop-2-enoylamino)propoxy]ethoxy]ethoxy]propyl]prop-2-enamide;N-[3-(prop-2-enoylamino)propyl]prop-2-enamide
CID 157343347
N-[2-hydroxy-3-[2-[2-hydroxy-3-(prop-2-enoylamino)propoxy]ethoxy]propyl]prop-2-enamide
CID 88530636
N-[3-(2-hydroxyethoxy)propyl]prop-2-enamide
CID 106305722
N-[3-[2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]-3-[2-hydroxy-3-(prop-2-enoylamino)propoxy]propoxy]-2-hydroxypropyl]prop-2-enamide;N-[3-[2,3-bis(2-hydroxy-5-oxohept-6-enoxy)propoxy]-2-hydroxypropyl]prop-2-enamide;N-[3-[3,5-bis[2-hydroxy-3-(prop-2-enoylamino)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]prop-2-enamide;N-[3-[2,3-dihydroxy-4-(5-oxohept-6-enoxy)butoxy]propyl]prop-2-enamide;N-[2-[2,3-dihydroxy-4-(4-oxohex-5-enoxy)butoxy]ethyl]prop-2-enamide;N-[[2,3-dihydroxy-4-(3-oxopent-4-enoxy)butoxy]methyl]prop-2-enamide;1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]pyrrole-2,5-dione;N-[2-hydroxy-3-[4-(2-hydroxy-5-oxohept-6-enoxy)butoxy]propyl]prop-2-enamide;N-[2-hydroxy-3-[2-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-2-[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]butoxy]propyl]prop-2-enamide;N-[2-hydroxy-3-[2-(2-hydroxy-5-oxohept-6-enoxy)propoxy]propyl]prop-2-enamide
CID 161067438
N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide
CID 58402359
[3-[1-[3-[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-3-[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]propoxy]propan-2-yl]oxy-2-hydroxypropyl] prop-2-enoate
CID 58444871

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2,3-bis[3-[2-(ethenylsulfonylamino)ethoxy]-2-hydroxypropoxy]propoxy]-2-hydroxypropoxy]ethyl]ethenesulfonamide;N-(2-hydroxyethyl)prop-2-enamide;methane;7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one?
The IUPAC name of N-[2-[3-[2,3-bis[3-[2-(ethenylsulfonylamino)ethoxy]-2-hydroxypropoxy]propoxy]-2-hydroxypropoxy]ethyl]ethenesulfonamide;N-(2-hydroxyethyl)prop-2-enamide;methane;7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one (CID 158210689) is N-[2-[3-[2,3-bis[3-[2-(ethenylsulfonylamino)ethoxy]-2-hydroxypropoxy]propoxy]-2-hydroxypropoxy]ethyl]ethenesulfonamide;N-(2-hydroxyethyl)prop-2-enamide;methane;7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one.
What is the SMILES notation for N-[2-[3-[2,3-bis[3-[2-(ethenylsulfonylamino)ethoxy]-2-hydroxypropoxy]propoxy]-2-hydroxypropoxy]ethyl]ethenesulfonamide;N-(2-hydroxyethyl)prop-2-enamide;methane;7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one?
The canonical SMILES for N-[2-[3-[2,3-bis[3-[2-(ethenylsulfonylamino)ethoxy]-2-hydroxypropoxy]propoxy]-2-hydroxypropoxy]ethyl]ethenesulfonamide;N-(2-hydroxyethyl)prop-2-enamide;methane;7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one is C.C.C.C=CC(=O)CCCCOCCOCCOCCCCC(=O)C=C.C=CC(=O)NCCO.C=CS(=O)(=O)NCCOCC(O)COCC(COCC(O)COCCNS(=O)(=O)C=C)OCC(O)COCCNS(=O)(=O)C=C.
What is the InChIKey of N-[2-[3-[2,3-bis[3-[2-(ethenylsulfonylamino)ethoxy]-2-hydroxypropoxy]propoxy]-2-hydroxypropoxy]ethyl]ethenesulfonamide;N-(2-hydroxyethyl)prop-2-enamide;methane;7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one?
The InChIKey is GCARSVAXZCBGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47N3O15S3.C18H30O5.C5H9NO2.3CH4/c1-4-43(31,32)25-7-10-37-13-21(28)16-40-19-24(42-18-23(30)15-39-12-9-27-45(35,36)6-3)20-41-17-22(29)14-38-11-8-26-44(33,34)5-2;1-3-17(19)9-5-7-11-21-13-15-23-16-14-22-12-8-6-10-18(20)4-2;1-2-5(8)6-3-4-7;;;/h4-6,21-30H,1-3,7-20H2;3-4H,1-2,5-16H2;2,7H,1,3-4H2,(H,6,8);3*1H4.
What are the key properties of N-[2-[3-[2,3-bis[3-[2-(ethenylsulfonylamino)ethoxy]-2-hydroxypropoxy]propoxy]-2-hydroxypropoxy]ethyl]ethenesulfonamide;N-(2-hydroxyethyl)prop-2-enamide;methane;7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one?
N-[2-[3-[2,3-bis[3-[2-(ethenylsulfonylamino)ethoxy]-2-hydroxypropoxy]propoxy]-2-hydroxypropoxy]ethyl]ethenesulfonamide;N-(2-hydroxyethyl)prop-2-enamide;methane;7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one has a molecular weight of 1203.54 g/mol, XLogP of 0.80, 53 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2,3-bis[3-[2-(ethenylsulfonylamino)ethoxy]-2-hydroxypropoxy]propoxy]-2-hydroxypropoxy]ethyl]ethenesulfonamide;N-(2-hydroxyethyl)prop-2-enamide;methane;7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one is sourced from PubChem (CID 158210689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).