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

C70H62F6N8O12 — CID 126690518

About 2-[[4-[3-[4-[[4-[2-[4-[carboxymethyl-[[4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-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-[[4-[2-[4-[carboxymethyl-[[4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (PubChem CID 126690518) has the molecular formula C70H62F6N8O12 and a molecular weight of 1321.30 g/mol. Its IUPAC name is 2-[[4-[3-[4-[[4-[2-[4-[carboxymethyl-[[4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-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-[[4-[2-[4-[carboxymethyl-[[4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
• PubChem CID: 126690518
• Molecular Formula: C70H62F6N8O12
• Molecular Weight: 1321.30 g/mol
• Exact Mass: 1320.44
• IUPAC Name: 2-[[4-[3-[4-[[4-[2-[4-[carboxymethyl-[[4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
• SMILES: CCc1ccc(-c2noc(-c3ccc(CN(CC(=O)O)C(=O)c4ccc(NC(=O)Cc5ccc(OCC6CCC(c7noc(-c8ccc(CN(CC(=O)O)C(=O)c9ccc(NC(=O)Cc%10ccc(OC)cc%10C(F)(F)F)cc9)cc8)n7)CC6)cc5C(F)(F)F)cc4)cc3)n2)cc1
• InChI: InChI=1S/C70H62F6N8O12/c1-3-41-4-12-45(13-5-41)63-79-65(95-81-63)47-16-6-42(7-17-47)36-83(38-61(87)88)68(92)50-22-28-54(29-23-50)78-60(86)33-52-25-31-56(35-58(52)70(74,75)76)94-40-44-10-14-46(15-11-44)64-80-66(96-82-64)48-18-8-43(9-19-48)37-84(39-62(89)90)67(91)49-20-26-53(27-21-49)77-59(85)32-51-24-30-55(93-2)34-57(51)69(71,72)73/h4-9,12-13,16-31,34-35,44,46H,3,10-11,14-15,32-33,36-40H2,1-2H3,(H,77,85)(H,78,86)(H,87,88)(H,89,90)
• InChIKey: WJHHAWUOGVMYRJ-UHFFFAOYSA-N
• XLogP: 13.23
• TPSA: 269.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1321.30
LogP ≤ 5	13.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[4-[[4-[2-[4-[carboxymethyl-[[4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-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-[[4-[2-[4-[carboxymethyl-[[4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (CID 126690518) is 2-[[4-[3-[4-[[4-[2-[4-[carboxymethyl-[[4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-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-[[4-[2-[4-[carboxymethyl-[[4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-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-[[4-[2-[4-[carboxymethyl-[[4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is CCc1ccc(-c2noc(-c3ccc(CN(CC(=O)O)C(=O)c4ccc(NC(=O)Cc5ccc(OCC6CCC(c7noc(-c8ccc(CN(CC(=O)O)C(=O)c9ccc(NC(=O)Cc%10ccc(OC)cc%10C(F)(F)F)cc9)cc8)n7)CC6)cc5C(F)(F)F)cc4)cc3)n2)cc1.

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

The InChIKey is WJHHAWUOGVMYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H62F6N8O12/c1-3-41-4-12-45(13-5-41)63-79-65(95-81-63)47-16-6-42(7-17-47)36-83(38-61(87)88)68(92)50-22-28-54(29-23-50)78-60(86)33-52-25-31-56(35-58(52)70(74,75)76)94-40-44-10-14-46(15-11-44)64-80-66(96-82-64)48-18-8-43(9-19-48)37-84(39-62(89)90)67(91)49-20-26-53(27-21-49)77-59(85)32-51-24-30-55(93-2)34-57(51)69(71,72)73/h4-9,12-13,16-31,34-35,44,46H,3,10-11,14-15,32-33,36-40H2,1-2H3,(H,77,85)(H,78,86)(H,87,88)(H,89,90).

What are the key properties of 2-[[4-[3-[4-[[4-[2-[4-[carboxymethyl-[[4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-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-[[4-[2-[4-[carboxymethyl-[[4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-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 1321.30 g/mol, XLogP of 13.23, 25 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[4-[[4-[2-[4-[carboxymethyl-[[4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-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 126690518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).