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

C71H59F6N9O12 — CID 126690515

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

2-[[4-[5-[3-[3-[[4-[2-[4-[carboxymethyl-[[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-4-methylphenyl]propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (PubChem CID 126690515) has the molecular formula C71H59F6N9O12 and a molecular weight of 1344.29 g/mol. Its IUPAC name is 2-[[4-[5-[3-[3-[[4-[2-[4-[carboxymethyl-[[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-4-methylphenyl]propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[5-[3-[3-[[4-[2-[4-[carboxymethyl-[[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-4-methylphenyl]propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
• PubChem CID: 126690515
• Molecular Formula: C71H59F6N9O12
• Molecular Weight: 1344.29 g/mol
• Exact Mass: 1343.42
• IUPAC Name: 2-[[4-[5-[3-[3-[[4-[2-[4-[carboxymethyl-[[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-4-methylphenyl]propyl]-1,2,4-oxadiazol-3-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(-c4noc(CCCc5ccc(C)c(COc6ccc(CC(=O)Nc7ccc(C(=O)N(CC(=O)O)Cc8ccc(-c9nc(-c%10ccccn%10)no9)cc8)cc7)c(C(F)(F)F)c6)c5)n4)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C71H59F6N9O12/c1-42-9-10-43(6-5-8-62-81-65(83-97-62)46-15-11-44(12-16-46)37-85(39-63(89)90)68(93)48-19-25-53(26-20-48)79-60(87)33-50-23-29-55(95-2)35-57(50)70(72,73)74)32-52(42)41-96-56-30-24-51(58(36-56)71(75,76)77)34-61(88)80-54-27-21-49(22-28-54)69(94)86(40-64(91)92)38-45-13-17-47(18-14-45)67-82-66(84-98-67)59-7-3-4-31-78-59/h3-4,7,9-32,35-36H,5-6,8,33-34,37-41H2,1-2H3,(H,79,87)(H,80,88)(H,89,90)(H,91,92)
• InChIKey: WVBSWIOOPIVLMO-UHFFFAOYSA-N
• XLogP: 12.77
• TPSA: 282.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1344.29
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[5-[3-[3-[[4-[2-[4-[carboxymethyl-[[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-4-methylphenyl]propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (CID 126690515) is 2-[[4-[5-[3-[3-[[4-[2-[4-[carboxymethyl-[[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-4-methylphenyl]propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

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

The canonical SMILES for 2-[[4-[5-[3-[3-[[4-[2-[4-[carboxymethyl-[[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-4-methylphenyl]propyl]-1,2,4-oxadiazol-3-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(-c4noc(CCCc5ccc(C)c(COc6ccc(CC(=O)Nc7ccc(C(=O)N(CC(=O)O)Cc8ccc(-c9nc(-c%10ccccn%10)no9)cc8)cc7)c(C(F)(F)F)c6)c5)n4)cc3)cc2)c(C(F)(F)F)c1.

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

The InChIKey is WVBSWIOOPIVLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H59F6N9O12/c1-42-9-10-43(6-5-8-62-81-65(83-97-62)46-15-11-44(12-16-46)37-85(39-63(89)90)68(93)48-19-25-53(26-20-48)79-60(87)33-50-23-29-55(95-2)35-57(50)70(72,73)74)32-52(42)41-96-56-30-24-51(58(36-56)71(75,76)77)34-61(88)80-54-27-21-49(22-28-54)69(94)86(40-64(91)92)38-45-13-17-47(18-14-45)67-82-66(84-98-67)59-7-3-4-31-78-59/h3-4,7,9-32,35-36H,5-6,8,33-34,37-41H2,1-2H3,(H,79,87)(H,80,88)(H,89,90)(H,91,92).

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

2-[[4-[5-[3-[3-[[4-[2-[4-[carboxymethyl-[[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-4-methylphenyl]propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid has a molecular weight of 1344.29 g/mol, XLogP of 12.77, 27 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-[3-[3-[[4-[2-[4-[carboxymethyl-[[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-4-methylphenyl]propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 126690515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).