10-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]methylsulfonyl]phenoxy]-2-fluorophenyl]decanoic acid;18-[3-[[5-[2-[2-[5-(3-carboxyoxypropoxy)-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]octadecanoic acid;18-[3-[[5-[2-[2-[5-(3-carboxyoxypropoxy)-2-oxopentoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]octadecanoic acid

C125H186FN11O37S3 — CID 159213420

About 10-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]methylsulfonyl]phenoxy]-2-fluorophenyl]decanoic acid;18-[3-[[5-[2-[2-[5-(3-carboxyoxypropoxy)-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]octadecanoic acid;18-[3-[[5-[2-[2-[5-(3-carboxyoxypropoxy)-2-oxopentoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]octadecanoic acid

10-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]methylsulfonyl]phenoxy]-2-fluorophenyl]decanoic acid;18-[3-[[5-[2-[2-[5-(3-carboxyoxypropoxy)-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]octadecanoic acid;18-[3-[[5-[2-[2-[5-(3-carboxyoxypropoxy)-2-oxopentoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]octadecanoic acid (PubChem CID 159213420) has the molecular formula C125H186FN11O37S3 and a molecular weight of 2550.10 g/mol. Its IUPAC name is 10-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]methylsulfonyl]phenoxy]-2-fluorophenyl]decanoic acid;18-[3-[[5-[2-[2-[5-(3-carboxyoxypropoxy)-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]octadecanoic acid;18-[3-[[5-[2-[2-[5-(3-carboxyoxypropoxy)-2-oxopentoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]octadecanoic acid.

Molecular Properties

• Compound Name: 10-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]methylsulfonyl]phenoxy]-2-fluorophenyl]decanoic acid;18-[3-[[5-[2-[2-[5-(3-carboxyoxypropoxy)-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]octadecanoic acid;18-[3-[[5-[2-[2-[5-(3-carboxyoxypropoxy)-2-oxopentoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]octadecanoic acid
• PubChem CID: 159213420
• Molecular Formula: C125H186FN11O37S3
• Molecular Weight: 2550.10 g/mol
• Exact Mass: 2548.22
• IUPAC Name: 10-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]methylsulfonyl]phenoxy]-2-fluorophenyl]decanoic acid;18-[3-[[5-[2-[2-[5-(3-carboxyoxypropoxy)-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]octadecanoic acid;18-[3-[[5-[2-[2-[5-(3-carboxyoxypropoxy)-2-oxopentoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]octadecanoic acid
• SMILES: O=C(O)CCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)Nc2ccc(C(=O)NCCOCCOCC(=O)CCCOCCCOC(=O)O)cn2)c1.O=C(O)CCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)Nc2ncc(C(=O)NCCOCCOCC(=O)CCCOCCCOC(=O)O)cn2)c1.O=C(O)CCCCCCCCCc1cc(Oc2ccc(S(=O)(=O)Cc3ncc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn3)cc2)ccc1F
• InChI: InChI=1S/C43H67N3O12S.C42H66N4O12S.C40H53FN4O13S/c47-38(21-17-27-55-28-18-29-58-43(51)52)35-57-32-31-56-30-26-44-42(50)37-24-25-40(45-34-37)46-59(53,54)39-22-16-20-36(33-39)19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-23-41(48)49;47-37(21-17-25-55-26-18-27-58-42(51)52)34-57-30-29-56-28-24-43-40(50)36-32-44-41(45-33-36)46-59(53,54)38-22-16-20-35(31-38)19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-23-39(48)49;41-35-15-12-33(24-30(35)8-6-4-2-1-3-5-7-9-38(47)48)58-32-10-13-34(14-11-32)59(52,53)29-36-44-25-31(26-45-36)40(51)43-17-19-55-20-22-56-27-37(46)42-16-18-54-21-23-57-28-39(49)50/h16,20,22,24-25,33-34H,1-15,17-19,21,23,26-32,35H2,(H,44,50)(H,45,46)(H,48,49)(H,51,52);16,20,22,31-33H,1-15,17-19,21,23-30,34H2,(H,43,50)(H,48,49)(H,51,52)(H,44,45,46);10-15,24-26H,1-9,16-23,27-29H2,(H,42,46)(H,43,51)(H,47,48)(H,49,50)
• InChIKey: KQTVTQOLEKIOGF-UHFFFAOYSA-N
• XLogP: 19.45
• TPSA: 685.26 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 36
• Rotatable Bonds: 108
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2550.10
LogP ≤ 5	19.45
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]methylsulfonyl]phenoxy]-2-fluorophenyl]decanoic acid;18-[3-[[5-[2-[2-[5-(3-carboxyoxypropoxy)-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]octadecanoic acid;18-[3-[[5-[2-[2-[5-(3-carboxyoxypropoxy)-2-oxopentoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]octadecanoic acid?

The IUPAC name of 10-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]methylsulfonyl]phenoxy]-2-fluorophenyl]decanoic acid;18-[3-[[5-[2-[2-[5-(3-carboxyoxypropoxy)-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]octadecanoic acid;18-[3-[[5-[2-[2-[5-(3-carboxyoxypropoxy)-2-oxopentoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]octadecanoic acid (CID 159213420) is 10-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]methylsulfonyl]phenoxy]-2-fluorophenyl]decanoic acid;18-[3-[[5-[2-[2-[5-(3-carboxyoxypropoxy)-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]octadecanoic acid;18-[3-[[5-[2-[2-[5-(3-carboxyoxypropoxy)-2-oxopentoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]octadecanoic acid.

What is the SMILES notation for 10-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]methylsulfonyl]phenoxy]-2-fluorophenyl]decanoic acid;18-[3-[[5-[2-[2-[5-(3-carboxyoxypropoxy)-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]octadecanoic acid;18-[3-[[5-[2-[2-[5-(3-carboxyoxypropoxy)-2-oxopentoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]octadecanoic acid?

The canonical SMILES for 10-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]methylsulfonyl]phenoxy]-2-fluorophenyl]decanoic acid;18-[3-[[5-[2-[2-[5-(3-carboxyoxypropoxy)-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]octadecanoic acid;18-[3-[[5-[2-[2-[5-(3-carboxyoxypropoxy)-2-oxopentoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]octadecanoic acid is O=C(O)CCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)Nc2ccc(C(=O)NCCOCCOCC(=O)CCCOCCCOC(=O)O)cn2)c1.O=C(O)CCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)Nc2ncc(C(=O)NCCOCCOCC(=O)CCCOCCCOC(=O)O)cn2)c1.O=C(O)CCCCCCCCCc1cc(Oc2ccc(S(=O)(=O)Cc3ncc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn3)cc2)ccc1F.

What is the InChIKey of 10-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]methylsulfonyl]phenoxy]-2-fluorophenyl]decanoic acid;18-[3-[[5-[2-[2-[5-(3-carboxyoxypropoxy)-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]octadecanoic acid;18-[3-[[5-[2-[2-[5-(3-carboxyoxypropoxy)-2-oxopentoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]octadecanoic acid?

The InChIKey is KQTVTQOLEKIOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H67N3O12S.C42H66N4O12S.C40H53FN4O13S/c47-38(21-17-27-55-28-18-29-58-43(51)52)35-57-32-31-56-30-26-44-42(50)37-24-25-40(45-34-37)46-59(53,54)39-22-16-20-36(33-39)19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-23-41(48)49;47-37(21-17-25-55-26-18-27-58-42(51)52)34-57-30-29-56-28-24-43-40(50)36-32-44-41(45-33-36)46-59(53,54)38-22-16-20-35(31-38)19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-23-39(48)49;41-35-15-12-33(24-30(35)8-6-4-2-1-3-5-7-9-38(47)48)58-32-10-13-34(14-11-32)59(52,53)29-36-44-25-31(26-45-36)40(51)43-17-19-55-20-22-56-27-37(46)42-16-18-54-21-23-57-28-39(49)50/h16,20,22,24-25,33-34H,1-15,17-19,21,23,26-32,35H2,(H,44,50)(H,45,46)(H,48,49)(H,51,52);16,20,22,31-33H,1-15,17-19,21,23-30,34H2,(H,43,50)(H,48,49)(H,51,52)(H,44,45,46);10-15,24-26H,1-9,16-23,27-29H2,(H,42,46)(H,43,51)(H,47,48)(H,49,50).

What are the key properties of 10-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]methylsulfonyl]phenoxy]-2-fluorophenyl]decanoic acid;18-[3-[[5-[2-[2-[5-(3-carboxyoxypropoxy)-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]octadecanoic acid;18-[3-[[5-[2-[2-[5-(3-carboxyoxypropoxy)-2-oxopentoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]octadecanoic acid?

10-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]methylsulfonyl]phenoxy]-2-fluorophenyl]decanoic acid;18-[3-[[5-[2-[2-[5-(3-carboxyoxypropoxy)-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]octadecanoic acid;18-[3-[[5-[2-[2-[5-(3-carboxyoxypropoxy)-2-oxopentoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]octadecanoic acid has a molecular weight of 2550.10 g/mol, XLogP of 19.45, 108 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]methylsulfonyl]phenoxy]-2-fluorophenyl]decanoic acid;18-[3-[[5-[2-[2-[5-(3-carboxyoxypropoxy)-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]octadecanoic acid;18-[3-[[5-[2-[2-[5-(3-carboxyoxypropoxy)-2-oxopentoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]octadecanoic acid is sourced from PubChem (CID 159213420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).