3-[3-[[3-(2-carboxypropan-2-yloxymethyl)-5-[3-(cyclopentylmethoxy)phenyl]pyrazol-1-yl]methyl]-2-chlorophenyl]-2-[[1-[(2-chlorophenyl)methyl]-5-[3-(oxan-4-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid

C54H60Cl2N4O9 — CID 155476152

About 3-[3-[[3-(2-carboxypropan-2-yloxymethyl)-5-[3-(cyclopentylmethoxy)phenyl]pyrazol-1-yl]methyl]-2-chlorophenyl]-2-[[1-[(2-chlorophenyl)methyl]-5-[3-(oxan-4-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid

3-[3-[[3-(2-carboxypropan-2-yloxymethyl)-5-[3-(cyclopentylmethoxy)phenyl]pyrazol-1-yl]methyl]-2-chlorophenyl]-2-[[1-[(2-chlorophenyl)methyl]-5-[3-(oxan-4-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid (PubChem CID 155476152) has the molecular formula C54H60Cl2N4O9 and a molecular weight of 980.00 g/mol. Its IUPAC name is 3-[3-[[3-(2-carboxypropan-2-yloxymethyl)-5-[3-(cyclopentylmethoxy)phenyl]pyrazol-1-yl]methyl]-2-chlorophenyl]-2-[[1-[(2-chlorophenyl)methyl]-5-[3-(oxan-4-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[3-(2-carboxypropan-2-yloxymethyl)-5-[3-(cyclopentylmethoxy)phenyl]pyrazol-1-yl]methyl]-2-chlorophenyl]-2-[[1-[(2-chlorophenyl)methyl]-5-[3-(oxan-4-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
• PubChem CID: 155476152
• Molecular Formula: C54H60Cl2N4O9
• Molecular Weight: 980.00 g/mol
• Exact Mass: 978.37
• IUPAC Name: 3-[3-[[3-(2-carboxypropan-2-yloxymethyl)-5-[3-(cyclopentylmethoxy)phenyl]pyrazol-1-yl]methyl]-2-chlorophenyl]-2-[[1-[(2-chlorophenyl)methyl]-5-[3-(oxan-4-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
• SMILES: CC(C)(OCc1cc(-c2cccc(OCC3CCCC3)c2)n(Cc2cccc(CC(C)(OCc3cc(-c4cccc(OCC5CCOCC5)c4)n(Cc4ccccc4Cl)n3)C(=O)O)c2Cl)n1)C(=O)O
• InChI: InChI=1S/C54H60Cl2N4O9/c1-53(2,51(61)62)68-34-43-27-49(39-15-10-18-45(26-39)66-32-36-11-4-5-12-36)60(57-43)31-42-17-8-16-40(50(42)56)29-54(3,52(63)64)69-35-44-28-48(59(58-44)30-41-13-6-7-20-47(41)55)38-14-9-19-46(25-38)67-33-37-21-23-65-24-22-37/h6-10,13-20,25-28,36-37H,4-5,11-12,21-24,29-35H2,1-3H3,(H,61,62)(H,63,64)
• InChIKey: DPMYNRYMNMVAQL-UHFFFAOYSA-N
• XLogP: 11.17
• TPSA: 156.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.00
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(2-carboxypropan-2-yloxymethyl)-5-[3-(cyclopentylmethoxy)phenyl]pyrazol-1-yl]methyl]-2-chlorophenyl]-2-[[1-[(2-chlorophenyl)methyl]-5-[3-(oxan-4-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?

The IUPAC name of 3-[3-[[3-(2-carboxypropan-2-yloxymethyl)-5-[3-(cyclopentylmethoxy)phenyl]pyrazol-1-yl]methyl]-2-chlorophenyl]-2-[[1-[(2-chlorophenyl)methyl]-5-[3-(oxan-4-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid (CID 155476152) is 3-[3-[[3-(2-carboxypropan-2-yloxymethyl)-5-[3-(cyclopentylmethoxy)phenyl]pyrazol-1-yl]methyl]-2-chlorophenyl]-2-[[1-[(2-chlorophenyl)methyl]-5-[3-(oxan-4-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid.

What is the SMILES notation for 3-[3-[[3-(2-carboxypropan-2-yloxymethyl)-5-[3-(cyclopentylmethoxy)phenyl]pyrazol-1-yl]methyl]-2-chlorophenyl]-2-[[1-[(2-chlorophenyl)methyl]-5-[3-(oxan-4-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?

The canonical SMILES for 3-[3-[[3-(2-carboxypropan-2-yloxymethyl)-5-[3-(cyclopentylmethoxy)phenyl]pyrazol-1-yl]methyl]-2-chlorophenyl]-2-[[1-[(2-chlorophenyl)methyl]-5-[3-(oxan-4-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid is CC(C)(OCc1cc(-c2cccc(OCC3CCCC3)c2)n(Cc2cccc(CC(C)(OCc3cc(-c4cccc(OCC5CCOCC5)c4)n(Cc4ccccc4Cl)n3)C(=O)O)c2Cl)n1)C(=O)O.

What is the InChIKey of 3-[3-[[3-(2-carboxypropan-2-yloxymethyl)-5-[3-(cyclopentylmethoxy)phenyl]pyrazol-1-yl]methyl]-2-chlorophenyl]-2-[[1-[(2-chlorophenyl)methyl]-5-[3-(oxan-4-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?

The InChIKey is DPMYNRYMNMVAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60Cl2N4O9/c1-53(2,51(61)62)68-34-43-27-49(39-15-10-18-45(26-39)66-32-36-11-4-5-12-36)60(57-43)31-42-17-8-16-40(50(42)56)29-54(3,52(63)64)69-35-44-28-48(59(58-44)30-41-13-6-7-20-47(41)55)38-14-9-19-46(25-38)67-33-37-21-23-65-24-22-37/h6-10,13-20,25-28,36-37H,4-5,11-12,21-24,29-35H2,1-3H3,(H,61,62)(H,63,64).

What are the key properties of 3-[3-[[3-(2-carboxypropan-2-yloxymethyl)-5-[3-(cyclopentylmethoxy)phenyl]pyrazol-1-yl]methyl]-2-chlorophenyl]-2-[[1-[(2-chlorophenyl)methyl]-5-[3-(oxan-4-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?

3-[3-[[3-(2-carboxypropan-2-yloxymethyl)-5-[3-(cyclopentylmethoxy)phenyl]pyrazol-1-yl]methyl]-2-chlorophenyl]-2-[[1-[(2-chlorophenyl)methyl]-5-[3-(oxan-4-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid has a molecular weight of 980.00 g/mol, XLogP of 11.17, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[3-(2-carboxypropan-2-yloxymethyl)-5-[3-(cyclopentylmethoxy)phenyl]pyrazol-1-yl]methyl]-2-chlorophenyl]-2-[[1-[(2-chlorophenyl)methyl]-5-[3-(oxan-4-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 155476152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).