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

C36H38ClF5N10O3 — CID 148644837

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

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-[1-(1-methylcyclopropyl)triazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 148644837) has the molecular formula C36H38ClF5N10O3 and a molecular weight of 789.21 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-[1-(1-methylcyclopropyl)triazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-[1-(1-methylcyclopropyl)triazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• PubChem CID: 148644837
• Molecular Formula: C36H38ClF5N10O3
• Molecular Weight: 789.21 g/mol
• Exact Mass: 788.27
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-[1-(1-methylcyclopropyl)triazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• SMILES: CC(C)(C)C[C@]1(c2ccc(-c3cn(C4(C)CC4)nn3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
• InChI: InChI=1S/C36H38ClF5N10O3/c1-32(2,3)18-35(22-8-5-20(6-9-22)24-16-50(49-48-24)33(4)11-12-33)29(53)51(30(43)46-35)26(17-55-31(54)47-34(13-14-34)36(40,41)42)21-7-10-23(37)25(15-21)52-28(27(38)39)44-19-45-52/h5-10,15-16,19,26-27H,11-14,17-18H2,1-4H3,(H2,43,46)(H,47,54)/t26-,35-/m1/s1
• InChIKey: NKTGWISDSVDMBC-JXSYCYSGSA-N
• XLogP: 6.98
• TPSA: 158.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.21
LogP ≤ 5	6.98
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)-4-[4-[1-(1-methylcyclopropyl)triazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-[1-(1-methylcyclopropyl)triazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 148644837) is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-[1-(1-methylcyclopropyl)triazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

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

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-[1-(1-methylcyclopropyl)triazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is CC(C)(C)C[C@]1(c2ccc(-c3cn(C4(C)CC4)nn3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.

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

The InChIKey is NKTGWISDSVDMBC-JXSYCYSGSA-N. The full InChI is InChI=1S/C36H38ClF5N10O3/c1-32(2,3)18-35(22-8-5-20(6-9-22)24-16-50(49-48-24)33(4)11-12-33)29(53)51(30(43)46-35)26(17-55-31(54)47-34(13-14-34)36(40,41)42)21-7-10-23(37)25(15-21)52-28(27(38)39)44-19-45-52/h5-10,15-16,19,26-27H,11-14,17-18H2,1-4H3,(H2,43,46)(H,47,54)/t26-,35-/m1/s1.

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

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-[1-(1-methylcyclopropyl)triazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 789.21 g/mol, XLogP of 6.98, 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)-4-[4-[1-(1-methylcyclopropyl)triazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 148644837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).