2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]amino]acetic acid

C64H55F6N9O11 — CID 126690595

About 2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]amino]acetic acid

2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]amino]acetic acid (PubChem CID 126690595) has the molecular formula C64H55F6N9O11 and a molecular weight of 1240.18 g/mol. Its IUPAC name is 2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]amino]acetic acid
• PubChem CID: 126690595
• Molecular Formula: C64H55F6N9O11
• Molecular Weight: 1240.18 g/mol
• Exact Mass: 1239.39
• IUPAC Name: 2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]amino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(CN(CC(=O)O)Cc3ccc(-c4nc(-c5ccc(COc6ccc(CC(=O)Nc7ccc(C(=O)N(CC(=O)O)Cc8ccc(-c9nc(C(C)C)no9)cc8)cc7)c(C(F)(F)F)c6)nc5)no4)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C64H55F6N9O11/c1-37(2)58-74-60(89-76-58)41-12-6-40(7-13-41)33-79(35-57(84)85)62(86)43-14-21-48(22-15-43)73-55(81)27-45-18-25-51(29-53(45)64(68,69)70)88-36-49-23-16-46(30-71-49)59-75-61(90-77-59)42-10-4-38(5-11-42)31-78(34-56(82)83)32-39-8-19-47(20-9-39)72-54(80)26-44-17-24-50(87-3)28-52(44)63(65,66)67/h4-25,28-30,37H,26-27,31-36H2,1-3H3,(H,72,80)(H,73,81)(H,82,83)(H,84,85)
• InChIKey: DTMRURWTDWHWLR-UHFFFAOYSA-N
• XLogP: 11.77
• TPSA: 265.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1240.18
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]amino]acetic acid (CID 126690595) is 2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(CN(CC(=O)O)Cc3ccc(-c4nc(-c5ccc(COc6ccc(CC(=O)Nc7ccc(C(=O)N(CC(=O)O)Cc8ccc(-c9nc(C(C)C)no9)cc8)cc7)c(C(F)(F)F)c6)nc5)no4)cc3)cc2)c(C(F)(F)F)c1.

What is the InChIKey of 2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]amino]acetic acid?

The InChIKey is DTMRURWTDWHWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H55F6N9O11/c1-37(2)58-74-60(89-76-58)41-12-6-40(7-13-41)33-79(35-57(84)85)62(86)43-14-21-48(22-15-43)73-55(81)27-45-18-25-51(29-53(45)64(68,69)70)88-36-49-23-16-46(30-71-49)59-75-61(90-77-59)42-10-4-38(5-11-42)31-78(34-56(82)83)32-39-8-19-47(20-9-39)72-54(80)26-44-17-24-50(87-3)28-52(44)63(65,66)67/h4-25,28-30,37H,26-27,31-36H2,1-3H3,(H,72,80)(H,73,81)(H,82,83)(H,84,85).

What are the key properties of 2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]amino]acetic acid?

2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]amino]acetic acid has a molecular weight of 1240.18 g/mol, XLogP of 11.77, 25 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 126690595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).