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

C101H168N8O43S — CID 158591498

About 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

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 (PubChem CID 158591498) has the molecular formula C101H168N8O43S and a molecular weight of 2214.54 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-[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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158591498
• Molecular Formula: C101H168N8O43S
• Molecular Weight: 2214.54 g/mol
• Exact Mass: 2213.09
• IUPAC Name: 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
• SMILES: CCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)CCCC(=O)NCCSC1CC(=O)N(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC)C1=O)OC.CCC(CO)OC(COC(=O)CCCC(=O)O)OC.CCC(COC(=O)CCCC(=O)NCCCCOC(=O)Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1)OC(CO)OC
• InChI: InChI=1S/C46H85N3O21S.C36H45N5O11.C12H22O7.C7H16O4/c1-4-39(37-50)70-45(56-3)38-69-44(54)7-5-6-42(52)48-9-35-71-40-36-43(53)49(46(40)55)10-12-58-14-16-60-18-20-62-22-24-64-26-28-66-30-32-68-34-33-67-31-29-65-27-25-63-23-21-61-19-17-59-15-13-57-11-8-41(51)47-2;1-3-25(50-30(22-42)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;1-3-9(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/h39-40,45,50H,4-38H2,1-3H3,(H,47,51)(H,48,52);6,8-11,15,21,25,30,42H,3-5,7,12-14,16-20,22-23H2,1-2H3,(H,37,43);9,12-13H,3-8H2,1-2H3,(H,14,15);6-9H,3-5H2,1-2H3
• InChIKey: HUMNLVUHOQLGAH-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 626.44 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 47
• Rotatable Bonds: 90
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2214.54
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	47

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': 'phthalimide', 'substructure': 'N/A'}

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-[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?

The IUPAC name of 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) is 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.

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-[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?

The canonical SMILES for 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 is CCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)CCCC(=O)NCCSC1CC(=O)N(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC)C1=O)OC.CCC(CO)OC(COC(=O)CCCC(=O)O)OC.CCC(COC(=O)CCCC(=O)NCCCCOC(=O)Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1)OC(CO)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-[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?

The InChIKey is HUMNLVUHOQLGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H85N3O21S.C36H45N5O11.C12H22O7.C7H16O4/c1-4-39(37-50)70-45(56-3)38-69-44(54)7-5-6-42(52)48-9-35-71-40-36-43(53)49(46(40)55)10-12-58-14-16-60-18-20-62-22-24-64-26-28-66-30-32-68-34-33-67-31-29-65-27-25-63-23-21-61-19-17-59-15-13-57-11-8-41(51)47-2;1-3-25(50-30(22-42)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;1-3-9(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/h39-40,45,50H,4-38H2,1-3H3,(H,47,51)(H,48,52);6,8-11,15,21,25,30,42H,3-5,7,12-14,16-20,22-23H2,1-2H3,(H,37,43);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-[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?

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 has a molecular weight of 2214.54 g/mol, XLogP of 4.22, 90 rotatable bonds, 9 hydrogen bond donors, and 47 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-[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 is sourced from PubChem (CID 158591498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).