2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(1-methylbenzimidazole-5-carbonyl)oxyphenyl]methyl]amino]acetic acid

C35H29F3N4O7 — CID 89285161

About 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(1-methylbenzimidazole-5-carbonyl)oxyphenyl]methyl]amino]acetic acid

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(1-methylbenzimidazole-5-carbonyl)oxyphenyl]methyl]amino]acetic acid (PubChem CID 89285161) has the molecular formula C35H29F3N4O7 and a molecular weight of 674.63 g/mol. Its IUPAC name is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(1-methylbenzimidazole-5-carbonyl)oxyphenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(1-methylbenzimidazole-5-carbonyl)oxyphenyl]methyl]amino]acetic acid
• PubChem CID: 89285161
• Molecular Formula: C35H29F3N4O7
• Molecular Weight: 674.63 g/mol
• Exact Mass: 674.20
• IUPAC Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(1-methylbenzimidazole-5-carbonyl)oxyphenyl]methyl]amino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc5c(c4)ncn5C)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C35H29F3N4O7/c1-41-20-39-29-15-24(8-14-30(29)41)34(47)49-26-11-3-21(4-12-26)18-42(19-32(44)45)33(46)22-5-9-25(10-6-22)40-31(43)16-23-7-13-27(48-2)17-28(23)35(36,37)38/h3-15,17,20H,16,18-19H2,1-2H3,(H,40,43)(H,44,45)
• InChIKey: TYMYKVYPKLYVKF-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 140.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.63
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(1-methylbenzimidazole-5-carbonyl)oxyphenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(1-methylbenzimidazole-5-carbonyl)oxyphenyl]methyl]amino]acetic acid (CID 89285161) is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(1-methylbenzimidazole-5-carbonyl)oxyphenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(1-methylbenzimidazole-5-carbonyl)oxyphenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(1-methylbenzimidazole-5-carbonyl)oxyphenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc5c(c4)ncn5C)cc3)cc2)c(C(F)(F)F)c1.

What is the InChIKey of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(1-methylbenzimidazole-5-carbonyl)oxyphenyl]methyl]amino]acetic acid?

The InChIKey is TYMYKVYPKLYVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N4O7/c1-41-20-39-29-15-24(8-14-30(29)41)34(47)49-26-11-3-21(4-12-26)18-42(19-32(44)45)33(46)22-5-9-25(10-6-22)40-31(43)16-23-7-13-27(48-2)17-28(23)35(36,37)38/h3-15,17,20H,16,18-19H2,1-2H3,(H,40,43)(H,44,45).

What are the key properties of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(1-methylbenzimidazole-5-carbonyl)oxyphenyl]methyl]amino]acetic acid?

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(1-methylbenzimidazole-5-carbonyl)oxyphenyl]methyl]amino]acetic acid has a molecular weight of 674.63 g/mol, XLogP of 5.73, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(1-methylbenzimidazole-5-carbonyl)oxyphenyl]methyl]amino]acetic acid is sourced from PubChem (CID 89285161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).