[(2S)-2-[(4R)-2-amino-4-(2-cyclopropyl-2-methylpropyl)-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate

C36H38ClF5N10O3 — CID 138551887

About [(2S)-2-[(4R)-2-amino-4-(2-cyclopropyl-2-methylpropyl)-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate

[(2S)-2-[(4R)-2-amino-4-(2-cyclopropyl-2-methylpropyl)-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate (PubChem CID 138551887) has the molecular formula C36H38ClF5N10O3 and a molecular weight of 789.21 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2-cyclopropyl-2-methylpropyl)-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-(2-cyclopropyl-2-methylpropyl)-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate
• PubChem CID: 138551887
• Molecular Formula: C36H38ClF5N10O3
• Molecular Weight: 789.21 g/mol
• Exact Mass: 788.27
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-(2-cyclopropyl-2-methylpropyl)-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)OC[C@H](c1ccc(Cl)c(-c2ncnn2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)C2CC2)(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C1N)C(F)(F)F
• InChI: InChI=1S/C36H38ClF5N10O3/c1-19(36(40,41)42)47-33(54)55-16-28(21-6-13-26(37)25(14-21)29-44-18-46-51(29)31(38)39)50-30(53)35(48-32(50)43,17-34(2,3)22-9-10-22)23-7-4-20(5-8-23)27-15-45-52(49-27)24-11-12-24/h4-8,13-15,18-19,22,24,28,31H,9-12,16-17H2,1-3H3,(H2,43,48)(H,47,54)/t19-,28+,35+/m0/s1
• InChIKey: ZRUAWOFGZUCGNA-LVOAQQNDSA-N
• XLogP: 7.18
• TPSA: 158.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.21
LogP ≤ 5	7.18
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-(2-cyclopropyl-2-methylpropyl)-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2-cyclopropyl-2-methylpropyl)-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate (CID 138551887) is [(2S)-2-[(4R)-2-amino-4-(2-cyclopropyl-2-methylpropyl)-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-(2-cyclopropyl-2-methylpropyl)-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-(2-cyclopropyl-2-methylpropyl)-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate is C[C@H](NC(=O)OC[C@H](c1ccc(Cl)c(-c2ncnn2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)C2CC2)(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C1N)C(F)(F)F.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-(2-cyclopropyl-2-methylpropyl)-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate?

The InChIKey is ZRUAWOFGZUCGNA-LVOAQQNDSA-N. The full InChI is InChI=1S/C36H38ClF5N10O3/c1-19(36(40,41)42)47-33(54)55-16-28(21-6-13-26(37)25(14-21)29-44-18-46-51(29)31(38)39)50-30(53)35(48-32(50)43,17-34(2,3)22-9-10-22)23-7-4-20(5-8-23)27-15-45-52(49-27)24-11-12-24/h4-8,13-15,18-19,22,24,28,31H,9-12,16-17H2,1-3H3,(H2,43,48)(H,47,54)/t19-,28+,35+/m0/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-(2-cyclopropyl-2-methylpropyl)-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate?

[(2S)-2-[(4R)-2-amino-4-(2-cyclopropyl-2-methylpropyl)-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate has a molecular weight of 789.21 g/mol, XLogP of 7.18, 13 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-(2-cyclopropyl-2-methylpropyl)-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate is sourced from PubChem (CID 138551887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).