2-[[4-[[2-[4-[2-[4-[2-[4-[[carboxymethyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]phenyl]-1,3-oxazol-4-yl]phenyl]ethoxy]-2-fluoro-6-methoxyphenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid

C77H63F4N7O13 — CID 126690607

About 2-[[4-[[2-[4-[2-[4-[2-[4-[[carboxymethyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]phenyl]-1,3-oxazol-4-yl]phenyl]ethoxy]-2-fluoro-6-methoxyphenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid

2-[[4-[[2-[4-[2-[4-[2-[4-[[carboxymethyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]phenyl]-1,3-oxazol-4-yl]phenyl]ethoxy]-2-fluoro-6-methoxyphenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (PubChem CID 126690607) has the molecular formula C77H63F4N7O13 and a molecular weight of 1370.38 g/mol. Its IUPAC name is 2-[[4-[[2-[4-[2-[4-[2-[4-[[carboxymethyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]phenyl]-1,3-oxazol-4-yl]phenyl]ethoxy]-2-fluoro-6-methoxyphenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[4-[2-[4-[2-[4-[[carboxymethyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]phenyl]-1,3-oxazol-4-yl]phenyl]ethoxy]-2-fluoro-6-methoxyphenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
• PubChem CID: 126690607
• Molecular Formula: C77H63F4N7O13
• Molecular Weight: 1370.38 g/mol
• Exact Mass: 1369.44
• IUPAC Name: 2-[[4-[[2-[4-[2-[4-[2-[4-[[carboxymethyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]phenyl]-1,3-oxazol-4-yl]phenyl]ethoxy]-2-fluoro-6-methoxyphenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4nc(-c5ccc(CCOc6cc(F)c(CC(=O)Nc7ccc(C(=O)N(CC(=O)O)Cc8ccc(-c9noc(-c%10ccc(-c%11ccc(C)cc%11)cc%10)n9)cc8)cc7)c(OC)c6)cc5)co4)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C77H63F4N7O13/c1-46-4-12-50(13-5-46)51-20-22-55(23-21-51)74-85-72(86-101-74)53-16-8-48(9-17-53)41-87(43-70(91)92)75(95)57-26-31-60(32-27-57)83-69(90)40-63-65(78)38-62(39-67(63)98-3)99-35-34-47-6-14-52(15-7-47)66-45-100-73(84-66)54-18-10-49(11-19-54)42-88(44-71(93)94)76(96)56-24-29-59(30-25-56)82-68(89)36-58-28-33-61(97-2)37-64(58)77(79,80)81/h4-33,37-39,45H,34-36,40-44H2,1-3H3,(H,82,89)(H,83,90)(H,91,92)(H,93,94)
• InChIKey: RLOUTUATJMYCBU-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 266.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1370.38
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[4-[2-[4-[2-[4-[[carboxymethyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]phenyl]-1,3-oxazol-4-yl]phenyl]ethoxy]-2-fluoro-6-methoxyphenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[[4-[[2-[4-[2-[4-[2-[4-[[carboxymethyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]phenyl]-1,3-oxazol-4-yl]phenyl]ethoxy]-2-fluoro-6-methoxyphenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (CID 126690607) is 2-[[4-[[2-[4-[2-[4-[2-[4-[[carboxymethyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]phenyl]-1,3-oxazol-4-yl]phenyl]ethoxy]-2-fluoro-6-methoxyphenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[[2-[4-[2-[4-[2-[4-[[carboxymethyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]phenyl]-1,3-oxazol-4-yl]phenyl]ethoxy]-2-fluoro-6-methoxyphenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[[2-[4-[2-[4-[2-[4-[[carboxymethyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]phenyl]-1,3-oxazol-4-yl]phenyl]ethoxy]-2-fluoro-6-methoxyphenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4nc(-c5ccc(CCOc6cc(F)c(CC(=O)Nc7ccc(C(=O)N(CC(=O)O)Cc8ccc(-c9noc(-c%10ccc(-c%11ccc(C)cc%11)cc%10)n9)cc8)cc7)c(OC)c6)cc5)co4)cc3)cc2)c(C(F)(F)F)c1.

What is the InChIKey of 2-[[4-[[2-[4-[2-[4-[2-[4-[[carboxymethyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]phenyl]-1,3-oxazol-4-yl]phenyl]ethoxy]-2-fluoro-6-methoxyphenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?

The InChIKey is RLOUTUATJMYCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H63F4N7O13/c1-46-4-12-50(13-5-46)51-20-22-55(23-21-51)74-85-72(86-101-74)53-16-8-48(9-17-53)41-87(43-70(91)92)75(95)57-26-31-60(32-27-57)83-69(90)40-63-65(78)38-62(39-67(63)98-3)99-35-34-47-6-14-52(15-7-47)66-45-100-73(84-66)54-18-10-49(11-19-54)42-88(44-71(93)94)76(96)56-24-29-59(30-25-56)82-68(89)36-58-28-33-61(97-2)37-64(58)77(79,80)81/h4-33,37-39,45H,34-36,40-44H2,1-3H3,(H,82,89)(H,83,90)(H,91,92)(H,93,94).

What are the key properties of 2-[[4-[[2-[4-[2-[4-[2-[4-[[carboxymethyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]phenyl]-1,3-oxazol-4-yl]phenyl]ethoxy]-2-fluoro-6-methoxyphenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?

2-[[4-[[2-[4-[2-[4-[2-[4-[[carboxymethyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]phenyl]-1,3-oxazol-4-yl]phenyl]ethoxy]-2-fluoro-6-methoxyphenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid has a molecular weight of 1370.38 g/mol, XLogP of 14.31, 27 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-[4-[2-[4-[2-[4-[[carboxymethyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]phenyl]-1,3-oxazol-4-yl]phenyl]ethoxy]-2-fluoro-6-methoxyphenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 126690607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).