4-[[2-[[2-[2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

C58H70Cl2F3N7O9 — CID 146584646

About 4-[[2-[[2-[2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

4-[[2-[[2-[2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146584646) has the molecular formula C58H70Cl2F3N7O9 and a molecular weight of 1137.14 g/mol. Its IUPAC name is 4-[[2-[[2-[2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-[2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146584646
• Molecular Formula: C58H70Cl2F3N7O9
• Molecular Weight: 1137.14 g/mol
• Exact Mass: 1135.46
• IUPAC Name: 4-[[2-[[2-[2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(NCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN3CCCC3)n2C)cc1)C(=O)NC(COC(C)(C)C)C(=O)N(C)C(Cc1ccc(Cl)cc1)CN(C)C(=O)C(CC(=O)O)[C@H]1CCc2ccccc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C56H69Cl2N7O7.C2HF3O2/c1-36(59-31-40-16-22-42(58)29-50(40)72-44-23-17-39(18-24-44)49-32-60-51(64(49)7)34-65-26-10-11-27-65)53(68)61-48(35-71-56(2,3)4)55(70)63(6)43(28-37-14-20-41(57)21-15-37)33-62(5)54(69)47(30-52(66)67)46-25-19-38-12-8-9-13-45(38)46;3-2(4,5)1(6)7/h8-9,12-18,20-24,29,32,36,43,46-48,59H,10-11,19,25-28,30-31,33-35H2,1-7H3,(H,61,68)(H,66,67);(H,6,7)/t36?,43?,46-,47?,48?;/m0./s1
• InChIKey: KFOGZKQJLCQBOD-BEDCAPBBSA-N
• XLogP: 9.54
• TPSA: 195.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.14
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-[2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[2-[[2-[2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 146584646) is 4-[[2-[[2-[2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[2-[[2-[2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[2-[[2-[2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is CC(NCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN3CCCC3)n2C)cc1)C(=O)NC(COC(C)(C)C)C(=O)N(C)C(Cc1ccc(Cl)cc1)CN(C)C(=O)C(CC(=O)O)[C@H]1CCc2ccccc21.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[2-[[2-[2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is KFOGZKQJLCQBOD-BEDCAPBBSA-N. The full InChI is InChI=1S/C56H69Cl2N7O7.C2HF3O2/c1-36(59-31-40-16-22-42(58)29-50(40)72-44-23-17-39(18-24-44)49-32-60-51(64(49)7)34-65-26-10-11-27-65)53(68)61-48(35-71-56(2,3)4)55(70)63(6)43(28-37-14-20-41(57)21-15-37)33-62(5)54(69)47(30-52(66)67)46-25-19-38-12-8-9-13-45(38)46;3-2(4,5)1(6)7/h8-9,12-18,20-24,29,32,36,43,46-48,59H,10-11,19,25-28,30-31,33-35H2,1-7H3,(H,61,68)(H,66,67);(H,6,7)/t36?,43?,46-,47?,48?;/m0./s1.

What are the key properties of 4-[[2-[[2-[2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

4-[[2-[[2-[2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1137.14 g/mol, XLogP of 9.54, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-[2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146584646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).