5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[4-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]carbonyloxybutylamino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol

C68H108N6O29S — CID 159180844

IUPAC5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[4-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]carbonyloxybutylamino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol
SMILESCCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)CCCC(=O)NCCCCOC(=O)Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1)OC.CCC(CO)OC(COC(=O)CCCC(=O)O)OC.CCC(CO)OC(COC(=O)OCCC(=O)NCCS)OC
InChIInChI=1S/C36H45N5O11.C13H25NO7S.C12H22O7.C7H16O4/c1-3-25(22-42)50-30(46-2)23-49-29(44)13-7-12-28(43)37-14-4-5-18-48-36(45)51-26-10-6-9-24(21-26)33-39-31-27-11-8-15-38-35(27)52-32(31)34(40-33)41-16-19-47-20-17-41;1-3-10(8-15)21-12(18-2)9-20-13(17)19-6-4-11(16)14-5-7-22;1-3-9(7-13)19-12(17-2)8-18-11(16)6-4-5-10(14)15;1-3-6(4-8)11-7(5-9)10-2/h6,8-11,15,21,25,30,42H,3-5,7,12-14,16-20,22-23H2,1-2H3,(H,37,43);10,12,15,22H,3-9H2,1-2H3,(H,14,16);9,12-13H,3-8H2,1-2H3,(H,14,15);6-9H,3-5H2,1-2H3
InChIKeyKMWGEMCYPMKAKQ-UHFFFAOYSA-N
MW1505.69 g/mol
LogP4.78
Rot. Bonds48

About 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[4-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]carbonyloxybutylamino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol

5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[4-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]carbonyloxybutylamino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol (PubChem CID 159180844) has the molecular formula C68H108N6O29S and a molecular weight of 1505.69 g/mol. Its IUPAC name is 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[4-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]carbonyloxybutylamino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol.

Molecular Properties

Compound Name5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[4-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]carbonyloxybutylamino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol
PubChem CID159180844
Molecular FormulaC68H108N6O29S
Molecular Weight1505.69 g/mol
Exact Mass1504.69
IUPAC Name5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[4-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]carbonyloxybutylamino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol
SMILESCCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)CCCC(=O)NCCCCOC(=O)Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1)OC.CCC(CO)OC(COC(=O)CCCC(=O)O)OC.CCC(CO)OC(COC(=O)OCCC(=O)NCCS)OC
InChIInChI=1S/C36H45N5O11.C13H25NO7S.C12H22O7.C7H16O4/c1-3-25(22-42)50-30(46-2)23-49-29(44)13-7-12-28(43)37-14-4-5-18-48-36(45)51-26-10-6-9-24(21-26)33-39-31-27-11-8-15-38-35(27)52-32(31)34(40-33)41-16-19-47-20-17-41;1-3-10(8-15)21-12(18-2)9-20-13(17)19-6-4-11(16)14-5-7-22;1-3-9(7-13)19-12(17-2)8-18-11(16)6-4-5-10(14)15;1-3-6(4-8)11-7(5-9)10-2/h6,8-11,15,21,25,30,42H,3-5,7,12-14,16-20,22-23H2,1-2H3,(H,37,43);10,12,15,22H,3-9H2,1-2H3,(H,14,16);9,12-13H,3-8H2,1-2H3,(H,14,15);6-9H,3-5H2,1-2H3
InChIKeyKMWGEMCYPMKAKQ-UHFFFAOYSA-N
XLogP4.78
TPSA458.43 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds48
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001505.69
LogP ≤ 54.78
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[4-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]carbonyloxybutylamino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol with MolForge

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Related Compounds

5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;2-(2-hydroxy-1-methoxyethoxy)butyl 5-[4-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]carbonyloxybutylamino]-5-oxopentanoate
CID 158591498
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2S)-3-methyl-1-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 89296121
[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl] 4-[2-[[5-[2-(1-hydroxybutan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoyl]amino]ethyl]piperazine-1-carboxylate
CID 163925712
5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;2-(2-hydroxy-1-methoxyethoxy)butyl 5-[2-[2,5-dioxo-1-[(4-propanoylcyclohexyl)methyl]pyrrolidin-3-yl]sulfanylethylamino]-5-oxopentanoate;[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl] 4-[2-[[5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoyl]amino]ethyl]piperazine-1-carboxylate
CID 158019558
4-[3-[(2-methylpropan-2-yl)oxy]phenyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 155461854
4-(3-methoxyphenyl)-6-morpholin-4-yl-8-oxa-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 57334123
[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate
CID 138718748
1-[4-(3-hydroxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]piperidin-4-one
CID 56645381
5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[3-[4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoylamino]propylamino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;2-(2-hydroxy-1-propoxyethoxy)butan-1-ol
CID 159992126
3-[11-[(dimethylamino)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol
CID 58507923
[2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate
CID 122463070
5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);oxane-2,6-dione;1-propan-2-ylpyrazin-1-ium
CID 159978904

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[4-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]carbonyloxybutylamino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol?
The IUPAC name of 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[4-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]carbonyloxybutylamino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol (CID 159180844) is 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[4-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]carbonyloxybutylamino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol.
What is the SMILES notation for 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[4-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]carbonyloxybutylamino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol?
The canonical SMILES for 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[4-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]carbonyloxybutylamino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol is CCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)CCCC(=O)NCCCCOC(=O)Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1)OC.CCC(CO)OC(COC(=O)CCCC(=O)O)OC.CCC(CO)OC(COC(=O)OCCC(=O)NCCS)OC.
What is the InChIKey of 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[4-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]carbonyloxybutylamino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol?
The InChIKey is KMWGEMCYPMKAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O11.C13H25NO7S.C12H22O7.C7H16O4/c1-3-25(22-42)50-30(46-2)23-49-29(44)13-7-12-28(43)37-14-4-5-18-48-36(45)51-26-10-6-9-24(21-26)33-39-31-27-11-8-15-38-35(27)52-32(31)34(40-33)41-16-19-47-20-17-41;1-3-10(8-15)21-12(18-2)9-20-13(17)19-6-4-11(16)14-5-7-22;1-3-9(7-13)19-12(17-2)8-18-11(16)6-4-5-10(14)15;1-3-6(4-8)11-7(5-9)10-2/h6,8-11,15,21,25,30,42H,3-5,7,12-14,16-20,22-23H2,1-2H3,(H,37,43);10,12,15,22H,3-9H2,1-2H3,(H,14,16);9,12-13H,3-8H2,1-2H3,(H,14,15);6-9H,3-5H2,1-2H3.
What are the key properties of 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[4-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]carbonyloxybutylamino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol?
5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[4-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]carbonyloxybutylamino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol has a molecular weight of 1505.69 g/mol, XLogP of 4.78, 48 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[4-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]carbonyloxybutylamino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol is sourced from PubChem (CID 159180844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).