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

C85H133N9O30S — CID 158019558

About 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

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 (PubChem CID 158019558) has the molecular formula C85H133N9O30S and a molecular weight of 1793.10 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158019558
• Molecular Formula: C85H133N9O30S
• Molecular Weight: 1793.10 g/mol
• Exact Mass: 1791.89
• IUPAC Name: 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
• SMILES: CCC(=O)C1CCC(CN2C(=O)CC(SCCNC(=O)CCCC(=O)OCC(CC)OC(CO)OC)C2=O)CC1.CCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)CCCC(=O)NCCN1CCN(C(=O)Oc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)CC1)OC.CCC(CO)OC(COC(=O)CCCC(=O)O)OC
• InChI: InChI=1S/C38H49N7O10.C28H46N2O9S.C12H22O7.C7H16O4/c1-3-27(24-46)53-32(50-2)25-52-31(48)11-5-10-30(47)39-13-14-43-15-17-45(18-16-43)38(49)54-28-8-4-7-26(23-28)35-41-33-29-9-6-12-40-37(29)55-34(33)36(42-35)44-19-21-51-22-20-44;1-4-21(39-27(17-31)37-3)18-38-26(35)8-6-7-24(33)29-13-14-40-23-15-25(34)30(28(23)36)16-19-9-11-20(12-10-19)22(32)5-2;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/h4,6-9,12,23,27,32,46H,3,5,10-11,13-22,24-25H2,1-2H3,(H,39,47);19-21,23,27,31H,4-18H2,1-3H3,(H,29,33);9,12-13H,3-8H2,1-2H3,(H,14,15);6-9H,3-5H2,1-2H3
• InChIKey: FFWWJWUGNZIUKO-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 500.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 53
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1793.10
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

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': '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-(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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC(=O)C1CCC(CN2C(=O)CC(SCCNC(=O)CCCC(=O)OCC(CC)OC(CO)OC)C2=O)CC1.CCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)CCCC(=O)NCCN1CCN(C(=O)Oc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)CC1)OC.CCC(CO)OC(COC(=O)CCCC(=O)O)OC.

What is the InChIKey of 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?

The InChIKey is FFWWJWUGNZIUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N7O10.C28H46N2O9S.C12H22O7.C7H16O4/c1-3-27(24-46)53-32(50-2)25-52-31(48)11-5-10-30(47)39-13-14-43-15-17-45(18-16-43)38(49)54-28-8-4-7-26(23-28)35-41-33-29-9-6-12-40-37(29)55-34(33)36(42-35)44-19-21-51-22-20-44;1-4-21(39-27(17-31)37-3)18-38-26(35)8-6-7-24(33)29-13-14-40-23-15-25(34)30(28(23)36)16-19-9-11-20(12-10-19)22(32)5-2;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/h4,6-9,12,23,27,32,46H,3,5,10-11,13-22,24-25H2,1-2H3,(H,39,47);19-21,23,27,31H,4-18H2,1-3H3,(H,29,33);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-(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?

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 has a molecular weight of 1793.10 g/mol, XLogP of 5.49, 53 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158019558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).