2-[2-[2-[3-[2-[5-butyl-2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-thiazol-4-yl]acetyl]oxycyclopentyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid

C52H72N2O12S2 — CID 167036420

About 2-[2-[2-[3-[2-[5-butyl-2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-thiazol-4-yl]acetyl]oxycyclopentyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid

2-[2-[2-[3-[2-[5-butyl-2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-thiazol-4-yl]acetyl]oxycyclopentyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid (PubChem CID 167036420) has the molecular formula C52H72N2O12S2 and a molecular weight of 981.28 g/mol. Its IUPAC name is 2-[2-[2-[3-[2-[5-butyl-2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-thiazol-4-yl]acetyl]oxycyclopentyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[3-[2-[5-butyl-2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-thiazol-4-yl]acetyl]oxycyclopentyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid
• PubChem CID: 167036420
• Molecular Formula: C52H72N2O12S2
• Molecular Weight: 981.28 g/mol
• Exact Mass: 980.45
• IUPAC Name: 2-[2-[2-[3-[2-[5-butyl-2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-thiazol-4-yl]acetyl]oxycyclopentyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid
• SMILES: CCCCc1sc(CC(OC2CCCC2)C(O)c2cc(OC)c(C)c(OC)c2)nc1CC(=O)OC1CCC(OC(Cc2nc(C(C)C(=O)O)c(CCC)s2)C(O)c2cc(OC)c(C)c(OC)c2)C1
• InChI: InChI=1S/C52H72N2O12S2/c1-10-12-18-44-37(53-46(67-44)27-42(64-34-16-13-14-17-34)50(56)32-21-38(60-6)29(3)39(22-32)61-7)26-48(55)66-36-20-19-35(25-36)65-43(51(57)33-23-40(62-8)30(4)41(24-33)63-9)28-47-54-49(31(5)52(58)59)45(68-47)15-11-2/h21-24,31,34-36,42-43,50-51,56-57H,10-20,25-28H2,1-9H3,(H,58,59)
• InChIKey: PBGUFERUFMVYDX-UHFFFAOYSA-N
• XLogP: 9.71
• TPSA: 185.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.28
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-[2-[5-butyl-2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-thiazol-4-yl]acetyl]oxycyclopentyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid?

The IUPAC name of 2-[2-[2-[3-[2-[5-butyl-2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-thiazol-4-yl]acetyl]oxycyclopentyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid (CID 167036420) is 2-[2-[2-[3-[2-[5-butyl-2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-thiazol-4-yl]acetyl]oxycyclopentyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid.

What is the SMILES notation for 2-[2-[2-[3-[2-[5-butyl-2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-thiazol-4-yl]acetyl]oxycyclopentyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid?

The canonical SMILES for 2-[2-[2-[3-[2-[5-butyl-2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-thiazol-4-yl]acetyl]oxycyclopentyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid is CCCCc1sc(CC(OC2CCCC2)C(O)c2cc(OC)c(C)c(OC)c2)nc1CC(=O)OC1CCC(OC(Cc2nc(C(C)C(=O)O)c(CCC)s2)C(O)c2cc(OC)c(C)c(OC)c2)C1.

What is the InChIKey of 2-[2-[2-[3-[2-[5-butyl-2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-thiazol-4-yl]acetyl]oxycyclopentyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid?

The InChIKey is PBGUFERUFMVYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H72N2O12S2/c1-10-12-18-44-37(53-46(67-44)27-42(64-34-16-13-14-17-34)50(56)32-21-38(60-6)29(3)39(22-32)61-7)26-48(55)66-36-20-19-35(25-36)65-43(51(57)33-23-40(62-8)30(4)41(24-33)63-9)28-47-54-49(31(5)52(58)59)45(68-47)15-11-2/h21-24,31,34-36,42-43,50-51,56-57H,10-20,25-28H2,1-9H3,(H,58,59).

What are the key properties of 2-[2-[2-[3-[2-[5-butyl-2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-thiazol-4-yl]acetyl]oxycyclopentyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid?

2-[2-[2-[3-[2-[5-butyl-2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-thiazol-4-yl]acetyl]oxycyclopentyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 981.28 g/mol, XLogP of 9.71, 26 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[3-[2-[5-butyl-2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-thiazol-4-yl]acetyl]oxycyclopentyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 167036420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).