2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

C32H35F3N6O6 — CID 20710833

About 2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 20710833) has the molecular formula C32H35F3N6O6 and a molecular weight of 656.66 g/mol. Its IUPAC name is 2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
• PubChem CID: 20710833
• Molecular Formula: C32H35F3N6O6
• Molecular Weight: 656.66 g/mol
• Exact Mass: 656.26
• IUPAC Name: 2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
• SMILES: CC(C)(C)OC(=O)NC(C)(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1cn(C(C(=O)O)c2ccc(C(F)(F)F)cc2)cn1
• InChI: InChI=1S/C32H35F3N6O6/c1-30(2,3)47-29(46)40-31(4,5)28(45)38-23(14-19-15-36-22-9-7-6-8-21(19)22)26(42)39-24-16-41(17-37-24)25(27(43)44)18-10-12-20(13-11-18)32(33,34)35/h6-13,15-17,23,25,36H,14H2,1-5H3,(H,38,45)(H,39,42)(H,40,46)(H,43,44)
• InChIKey: GENYFNQSFWZWRB-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 167.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.66
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?

The IUPAC name of 2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (CID 20710833) is 2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.

What is the SMILES notation for 2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?

The canonical SMILES for 2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is CC(C)(C)OC(=O)NC(C)(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1cn(C(C(=O)O)c2ccc(C(F)(F)F)cc2)cn1.

What is the InChIKey of 2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?

The InChIKey is GENYFNQSFWZWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6O6/c1-30(2,3)47-29(46)40-31(4,5)28(45)38-23(14-19-15-36-22-9-7-6-8-21(19)22)26(42)39-24-16-41(17-37-24)25(27(43)44)18-10-12-20(13-11-18)32(33,34)35/h6-13,15-17,23,25,36H,14H2,1-5H3,(H,38,45)(H,39,42)(H,40,46)(H,43,44).

What are the key properties of 2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?

2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 656.66 g/mol, XLogP of 5.03, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 20710833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).