4-[(1S)-1-[[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid

C40H36F6N8O6 — CID 129047425

About 4-[(1S)-1-[[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 129047425) has the molecular formula C40H36F6N8O6 and a molecular weight of 838.77 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 129047425
• Molecular Formula: C40H36F6N8O6
• Molecular Weight: 838.77 g/mol
• Exact Mass: 838.27
• IUPAC Name: 4-[(1S)-1-[[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(CN3CCn4nc(C(F)(F)F)c(C(=O)N[C@@H](C)c5ccc(C(=O)O)cc5)c43)c1)CC2)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C40H36F6N8O6/c1-21(25-6-10-27(11-7-25)37(57)58)47-33(55)29-31(39(41,42)43)49-53-16-14-51(35(29)53)19-23-4-3-5-24(18-23)20-52-15-17-54-36(52)30(32(50-54)40(44,45)46)34(56)48-22(2)26-8-12-28(13-9-26)38(59)60/h3-13,18,21-22H,14-17,19-20H2,1-2H3,(H,47,55)(H,48,56)(H,57,58)(H,59,60)/t21-,22-/m0/s1
• InChIKey: ZMIWVGXFLNRONT-VXKWHMMOSA-N
• XLogP: 6.54
• TPSA: 174.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.77
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (CID 129047425) is 4-[(1S)-1-[[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(CN3CCn4nc(C(F)(F)F)c(C(=O)N[C@@H](C)c5ccc(C(=O)O)cc5)c43)c1)CC2)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is ZMIWVGXFLNRONT-VXKWHMMOSA-N. The full InChI is InChI=1S/C40H36F6N8O6/c1-21(25-6-10-27(11-7-25)37(57)58)47-33(55)29-31(39(41,42)43)49-53-16-14-51(35(29)53)19-23-4-3-5-24(18-23)20-52-15-17-54-36(52)30(32(50-54)40(44,45)46)34(56)48-22(2)26-8-12-28(13-9-26)38(59)60/h3-13,18,21-22H,14-17,19-20H2,1-2H3,(H,47,55)(H,48,56)(H,57,58)(H,59,60)/t21-,22-/m0/s1.

What are the key properties of 4-[(1S)-1-[[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 838.77 g/mol, XLogP of 6.54, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 129047425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).