2-[[4-[[3-[3-[[4-[(carboxymethylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]acetic acid

C43H40ClF3N4O8 — CID 135361973

About 2-[[4-[[3-[3-[[4-[(carboxymethylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]acetic acid

2-[[4-[[3-[3-[[4-[(carboxymethylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]acetic acid (PubChem CID 135361973) has the molecular formula C43H40ClF3N4O8 and a molecular weight of 833.26 g/mol. Its IUPAC name is 2-[[4-[[3-[3-[[4-[(carboxymethylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[3-[3-[[4-[(carboxymethylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]acetic acid
• PubChem CID: 135361973
• Molecular Formula: C43H40ClF3N4O8
• Molecular Weight: 833.26 g/mol
• Exact Mass: 832.25
• IUPAC Name: 2-[[4-[[3-[3-[[4-[(carboxymethylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]acetic acid
• SMILES: COc1cc(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CNCC(=O)O)cc4Cl)c3C)c2C)c(C(F)(F)F)cc1CNCC(=O)O
• InChI: InChI=1S/C43H40ClF3N4O8/c1-25-29(23-58-39-13-37(56-3)31(18-50-20-41(52)53)11-35(39)43(45,46)47)6-4-8-33(25)34-9-5-7-30(26(34)2)24-59-40-14-38(32(12-36(40)44)19-51-21-42(54)55)57-22-28-10-27(15-48)16-49-17-28/h4-14,16-17,50-51H,18-24H2,1-3H3,(H,52,53)(H,54,55)
• InChIKey: LCQVCUOUGXSVHF-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 172.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.26
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-[3-[[4-[(carboxymethylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]acetic acid?

The IUPAC name of 2-[[4-[[3-[3-[[4-[(carboxymethylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]acetic acid (CID 135361973) is 2-[[4-[[3-[3-[[4-[(carboxymethylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]acetic acid.

What is the SMILES notation for 2-[[4-[[3-[3-[[4-[(carboxymethylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]acetic acid?

The canonical SMILES for 2-[[4-[[3-[3-[[4-[(carboxymethylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]acetic acid is COc1cc(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CNCC(=O)O)cc4Cl)c3C)c2C)c(C(F)(F)F)cc1CNCC(=O)O.

What is the InChIKey of 2-[[4-[[3-[3-[[4-[(carboxymethylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]acetic acid?

The InChIKey is LCQVCUOUGXSVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40ClF3N4O8/c1-25-29(23-58-39-13-37(56-3)31(18-50-20-41(52)53)11-35(39)43(45,46)47)6-4-8-33(25)34-9-5-7-30(26(34)2)24-59-40-14-38(32(12-36(40)44)19-51-21-42(54)55)57-22-28-10-27(15-48)16-49-17-28/h4-14,16-17,50-51H,18-24H2,1-3H3,(H,52,53)(H,54,55).

What are the key properties of 2-[[4-[[3-[3-[[4-[(carboxymethylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]acetic acid?

2-[[4-[[3-[3-[[4-[(carboxymethylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]acetic acid has a molecular weight of 833.26 g/mol, XLogP of 8.00, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3-[3-[[4-[(carboxymethylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]acetic acid is sourced from PubChem (CID 135361973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).