[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-(2-cyclopropyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

C37H37ClF6N10O3 — CID 138551914

About [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-(2-cyclopropyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-(2-cyclopropyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 138551914) has the molecular formula C37H37ClF6N10O3 and a molecular weight of 819.21 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-(2-cyclopropyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-(2-cyclopropyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• PubChem CID: 138551914
• Molecular Formula: C37H37ClF6N10O3
• Molecular Weight: 819.21 g/mol
• Exact Mass: 818.26
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-(2-cyclopropyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• SMILES: CC(C)(C[C@]1(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-c3ncnn3C3CC3)c2)C1=O)C(F)(F)F
• InChI: InChI=1S/C37H37ClF6N10O3/c1-33(2,36(39,40)41)18-35(22-6-3-20(4-7-22)27-16-47-54(51-27)24-10-11-24)30(55)52(31(45)49-35)28(17-57-32(56)50-34(13-14-34)37(42,43)44)21-5-12-26(38)25(15-21)29-46-19-48-53(29)23-8-9-23/h3-7,12,15-16,19,23-24,28H,8-11,13-14,17-18H2,1-2H3,(H2,45,49)(H,50,56)/t28-,35-/m1/s1
• InChIKey: PWJRIHSLFKZKMA-GUZYMRFCSA-N
• XLogP: 7.42
• TPSA: 158.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.21
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-(2-cyclopropyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-(2-cyclopropyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 138551914) is [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-(2-cyclopropyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-(2-cyclopropyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-(2-cyclopropyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is CC(C)(C[C@]1(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-c3ncnn3C3CC3)c2)C1=O)C(F)(F)F.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-(2-cyclopropyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The InChIKey is PWJRIHSLFKZKMA-GUZYMRFCSA-N. The full InChI is InChI=1S/C37H37ClF6N10O3/c1-33(2,36(39,40)41)18-35(22-6-3-20(4-7-22)27-16-47-54(51-27)24-10-11-24)30(55)52(31(45)49-35)28(17-57-32(56)50-34(13-14-34)37(42,43)44)21-5-12-26(38)25(15-21)29-46-19-48-53(29)23-8-9-23/h3-7,12,15-16,19,23-24,28H,8-11,13-14,17-18H2,1-2H3,(H2,45,49)(H,50,56)/t28-,35-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-(2-cyclopropyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-(2-cyclopropyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 819.21 g/mol, XLogP of 7.42, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-(2-cyclopropyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 138551914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).