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

C35H35ClF8N10O3 — CID 138552578

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

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate (PubChem CID 138552578) has the molecular formula C35H35ClF8N10O3 and a molecular weight of 831.17 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate
• PubChem CID: 138552578
• Molecular Formula: C35H35ClF8N10O3
• Molecular Weight: 831.17 g/mol
• Exact Mass: 830.25
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)OC[C@H](c1ccc(Cl)c(-n2ncnc2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)C)(c2ccc(-c3cn(C4(C(F)(F)F)CC4)nn3)cc2)N=C1N)C(F)(F)F
• InChI: InChI=1S/C35H35ClF8N10O3/c1-18(34(39,40)41)48-30(56)57-15-25(20-7-10-22(36)24(13-20)54-27(26(37)38)46-17-47-54)53-28(55)33(49-29(53)45,16-31(2,3)4)21-8-5-19(6-9-21)23-14-52(51-50-23)32(11-12-32)35(42,43)44/h5-10,13-14,17-18,25-26H,11-12,15-16H2,1-4H3,(H2,45,49)(H,48,56)/t18-,25+,33+/m0/s1
• InChIKey: ALQCKDCRKBPSFZ-NXIGRJJPSA-N
• XLogP: 7.37
• TPSA: 158.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.17
LogP ≤ 5	7.37
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-(2,2-dimethylpropyl)-5-oxo-4-[4-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate (CID 138552578) is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate.

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

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate is C[C@H](NC(=O)OC[C@H](c1ccc(Cl)c(-n2ncnc2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)C)(c2ccc(-c3cn(C4(C(F)(F)F)CC4)nn3)cc2)N=C1N)C(F)(F)F.

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

The InChIKey is ALQCKDCRKBPSFZ-NXIGRJJPSA-N. The full InChI is InChI=1S/C35H35ClF8N10O3/c1-18(34(39,40)41)48-30(56)57-15-25(20-7-10-22(36)24(13-20)54-27(26(37)38)46-17-47-54)53-28(55)33(49-29(53)45,16-31(2,3)4)21-8-5-19(6-9-21)23-14-52(51-50-23)32(11-12-32)35(42,43)44/h5-10,13-14,17-18,25-26H,11-12,15-16H2,1-4H3,(H2,45,49)(H,48,56)/t18-,25+,33+/m0/s1.

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

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate has a molecular weight of 831.17 g/mol, XLogP of 7.37, 11 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-(2,2-dimethylpropyl)-5-oxo-4-[4-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate is sourced from PubChem (CID 138552578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).