2-[4-[4-[3-[4-[[4-[2-(carboxymethyl)-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]phenyl]methyl]-3-methylphenyl]-2-fluoro-5-methoxyphenyl]phenyl]-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid

C73H68F2N2O7 — CID 123722058

About 2-[4-[4-[3-[4-[[4-[2-(carboxymethyl)-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]phenyl]methyl]-3-methylphenyl]-2-fluoro-5-methoxyphenyl]phenyl]-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid

2-[4-[4-[3-[4-[[4-[2-(carboxymethyl)-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]phenyl]methyl]-3-methylphenyl]-2-fluoro-5-methoxyphenyl]phenyl]-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid (PubChem CID 123722058) has the molecular formula C73H68F2N2O7 and a molecular weight of 1123.35 g/mol. Its IUPAC name is 2-[4-[4-[3-[4-[[4-[2-(carboxymethyl)-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]phenyl]methyl]-3-methylphenyl]-2-fluoro-5-methoxyphenyl]phenyl]-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[3-[4-[[4-[2-(carboxymethyl)-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]phenyl]methyl]-3-methylphenyl]-2-fluoro-5-methoxyphenyl]phenyl]-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid
• PubChem CID: 123722058
• Molecular Formula: C73H68F2N2O7
• Molecular Weight: 1123.35 g/mol
• Exact Mass: 1122.50
• IUPAC Name: 2-[4-[4-[3-[4-[[4-[2-(carboxymethyl)-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]phenyl]methyl]-3-methylphenyl]-2-fluoro-5-methoxyphenyl]phenyl]-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid
• SMILES: COc1ccc(F)c(-c2ccc(Cc3ccc(N4CC(c5ccc(-c6cc(OC)cc(-c7ccc(Cc8ccc(N9CC(OC)(c%10ccc(-c%11ccccc%11)cc%10)CC9CC(=O)O)cc8)c(C)c7)c6F)cc5)CC4CC(=O)O)cc3)c(C)c2)c1
• InChI: InChI=1S/C73H68F2N2O7/c1-46-33-56(66-40-64(82-3)31-32-69(66)74)21-19-54(46)35-48-11-27-60(28-12-48)76-44-58(37-62(76)38-70(78)79)52-15-17-53(18-16-52)67-41-65(83-4)42-68(72(67)75)57-22-20-55(47(2)34-57)36-49-13-29-61(30-14-49)77-45-73(84-5,43-63(77)39-71(80)81)59-25-23-51(24-26-59)50-9-7-6-8-10-50/h6-34,40-42,58,62-63H,35-39,43-45H2,1-5H3,(H,78,79)(H,80,81)
• InChIKey: NULNGBRWAQBFSA-UHFFFAOYSA-N
• XLogP: 15.88
• TPSA: 108.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1123.35
LogP ≤ 5	15.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-[4-[[4-[2-(carboxymethyl)-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]phenyl]methyl]-3-methylphenyl]-2-fluoro-5-methoxyphenyl]phenyl]-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid?

The IUPAC name of 2-[4-[4-[3-[4-[[4-[2-(carboxymethyl)-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]phenyl]methyl]-3-methylphenyl]-2-fluoro-5-methoxyphenyl]phenyl]-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid (CID 123722058) is 2-[4-[4-[3-[4-[[4-[2-(carboxymethyl)-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]phenyl]methyl]-3-methylphenyl]-2-fluoro-5-methoxyphenyl]phenyl]-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid.

What is the SMILES notation for 2-[4-[4-[3-[4-[[4-[2-(carboxymethyl)-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]phenyl]methyl]-3-methylphenyl]-2-fluoro-5-methoxyphenyl]phenyl]-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid?

The canonical SMILES for 2-[4-[4-[3-[4-[[4-[2-(carboxymethyl)-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]phenyl]methyl]-3-methylphenyl]-2-fluoro-5-methoxyphenyl]phenyl]-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid is COc1ccc(F)c(-c2ccc(Cc3ccc(N4CC(c5ccc(-c6cc(OC)cc(-c7ccc(Cc8ccc(N9CC(OC)(c%10ccc(-c%11ccccc%11)cc%10)CC9CC(=O)O)cc8)c(C)c7)c6F)cc5)CC4CC(=O)O)cc3)c(C)c2)c1.

What is the InChIKey of 2-[4-[4-[3-[4-[[4-[2-(carboxymethyl)-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]phenyl]methyl]-3-methylphenyl]-2-fluoro-5-methoxyphenyl]phenyl]-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid?

The InChIKey is NULNGBRWAQBFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H68F2N2O7/c1-46-33-56(66-40-64(82-3)31-32-69(66)74)21-19-54(46)35-48-11-27-60(28-12-48)76-44-58(37-62(76)38-70(78)79)52-15-17-53(18-16-52)67-41-65(83-4)42-68(72(67)75)57-22-20-55(47(2)34-57)36-49-13-29-61(30-14-49)77-45-73(84-5,43-63(77)39-71(80)81)59-25-23-51(24-26-59)50-9-7-6-8-10-50/h6-34,40-42,58,62-63H,35-39,43-45H2,1-5H3,(H,78,79)(H,80,81).

What are the key properties of 2-[4-[4-[3-[4-[[4-[2-(carboxymethyl)-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]phenyl]methyl]-3-methylphenyl]-2-fluoro-5-methoxyphenyl]phenyl]-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid?

2-[4-[4-[3-[4-[[4-[2-(carboxymethyl)-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]phenyl]methyl]-3-methylphenyl]-2-fluoro-5-methoxyphenyl]phenyl]-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 1123.35 g/mol, XLogP of 15.88, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3-[4-[[4-[2-(carboxymethyl)-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]phenyl]methyl]-3-methylphenyl]-2-fluoro-5-methoxyphenyl]phenyl]-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 123722058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).