2-[[4-[3-[4-[2-[4-[2-[4-[carboxymethyl-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid

C70H53F9N8O13 — CID 126690666

About 2-[[4-[3-[4-[2-[4-[2-[4-[carboxymethyl-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid

2-[[4-[3-[4-[2-[4-[2-[4-[carboxymethyl-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (PubChem CID 126690666) has the molecular formula C70H53F9N8O13 and a molecular weight of 1385.22 g/mol. Its IUPAC name is 2-[[4-[3-[4-[2-[4-[2-[4-[carboxymethyl-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[4-[2-[4-[2-[4-[carboxymethyl-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
• PubChem CID: 126690666
• Molecular Formula: C70H53F9N8O13
• Molecular Weight: 1385.22 g/mol
• Exact Mass: 1384.36
• IUPAC Name: 2-[[4-[3-[4-[2-[4-[2-[4-[carboxymethyl-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4nc(-c5ccc(OCCOc6ccc(CC(=O)Nc7ccc(C(=O)N(CC(=O)O)Cc8ccc(-c9nc(-c%10ccc(C(F)(F)F)cc%10)no9)cc8)cc7)c(C(F)(F)F)c6)cc5)no4)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C70H53F9N8O13/c1-96-54-28-18-48(56(34-54)69(74,75)76)32-58(88)80-51-22-12-46(13-23-51)66(94)87(39-61(92)93)37-41-4-8-45(9-5-41)65-83-63(85-100-65)43-16-26-53(27-17-43)97-30-31-98-55-29-19-49(57(35-55)70(77,78)79)33-59(89)81-52-24-14-47(15-25-52)67(95)86(38-60(90)91)36-40-2-6-44(7-3-40)64-82-62(84-99-64)42-10-20-50(21-11-42)68(71,72)73/h2-29,34-35H,30-33,36-39H2,1H3,(H,80,88)(H,81,89)(H,90,91)(H,92,93)
• InChIKey: NAKDYNKBWSVGSS-UHFFFAOYSA-N
• XLogP: 13.46
• TPSA: 278.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1385.22
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[4-[2-[4-[2-[4-[carboxymethyl-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The IUPAC name of 2-[[4-[3-[4-[2-[4-[2-[4-[carboxymethyl-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (CID 126690666) is 2-[[4-[3-[4-[2-[4-[2-[4-[carboxymethyl-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[3-[4-[2-[4-[2-[4-[carboxymethyl-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[3-[4-[2-[4-[2-[4-[carboxymethyl-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4nc(-c5ccc(OCCOc6ccc(CC(=O)Nc7ccc(C(=O)N(CC(=O)O)Cc8ccc(-c9nc(-c%10ccc(C(F)(F)F)cc%10)no9)cc8)cc7)c(C(F)(F)F)c6)cc5)no4)cc3)cc2)c(C(F)(F)F)c1.

What is the InChIKey of 2-[[4-[3-[4-[2-[4-[2-[4-[carboxymethyl-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The InChIKey is NAKDYNKBWSVGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H53F9N8O13/c1-96-54-28-18-48(56(34-54)69(74,75)76)32-58(88)80-51-22-12-46(13-23-51)66(94)87(39-61(92)93)37-41-4-8-45(9-5-41)65-83-63(85-100-65)43-16-26-53(27-17-43)97-30-31-98-55-29-19-49(57(35-55)70(77,78)79)33-59(89)81-52-24-14-47(15-25-52)67(95)86(38-60(90)91)36-40-2-6-44(7-3-40)64-82-62(84-99-64)42-10-20-50(21-11-42)68(71,72)73/h2-29,34-35H,30-33,36-39H2,1H3,(H,80,88)(H,81,89)(H,90,91)(H,92,93).

What are the key properties of 2-[[4-[3-[4-[2-[4-[2-[4-[carboxymethyl-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

2-[[4-[3-[4-[2-[4-[2-[4-[carboxymethyl-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid has a molecular weight of 1385.22 g/mol, XLogP of 13.46, 26 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[4-[2-[4-[2-[4-[carboxymethyl-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 126690666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).