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

C32H34ClF5N10O3 — CID 138552530

About [(2S)-2-[(4R)-2-amino-4-[4-[(aminomethylideneamino)methylideneamino]phenyl]-4-(2,2-dimethylpropyl)-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-[4-[(aminomethylideneamino)methylideneamino]phenyl]-4-(2,2-dimethylpropyl)-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 138552530) has the molecular formula C32H34ClF5N10O3 and a molecular weight of 737.13 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[(aminomethylideneamino)methylideneamino]phenyl]-4-(2,2-dimethylpropyl)-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-[4-[(aminomethylideneamino)methylideneamino]phenyl]-4-(2,2-dimethylpropyl)-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: 138552530
• Molecular Formula: C32H34ClF5N10O3
• Molecular Weight: 737.13 g/mol
• Exact Mass: 736.24
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-[(aminomethylideneamino)methylideneamino]phenyl]-4-(2,2-dimethylpropyl)-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(/N=C/N=C/N)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/C32H34ClF5N10O3/c1-29(2,3)14-31(19-5-7-20(8-6-19)42-16-41-15-39)26(49)47(27(40)45-31)23(13-51-28(50)46-30(10-11-30)32(36,37)38)18-4-9-21(33)22(12-18)48-25(24(34)35)43-17-44-48/h4-9,12,15-17,23-24H,10-11,13-14H2,1-3H3,(H2,40,45)(H,46,50)(H2,39,41,42)/t23-,31-/m1/s1
• InChIKey: VGGSHWYTHHSRHK-SLGOVJDISA-N
• XLogP: 5.86
• TPSA: 178.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.13
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[(aminomethylideneamino)methylideneamino]phenyl]-4-(2,2-dimethylpropyl)-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-[4-[(aminomethylideneamino)methylideneamino]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 138552530) is [(2S)-2-[(4R)-2-amino-4-[4-[(aminomethylideneamino)methylideneamino]phenyl]-4-(2,2-dimethylpropyl)-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-[4-[(aminomethylideneamino)methylideneamino]phenyl]-4-(2,2-dimethylpropyl)-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-[4-[(aminomethylideneamino)methylideneamino]phenyl]-4-(2,2-dimethylpropyl)-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(/N=C/N=C/N)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-[4-[(aminomethylideneamino)methylideneamino]phenyl]-4-(2,2-dimethylpropyl)-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 VGGSHWYTHHSRHK-SLGOVJDISA-N. The full InChI is InChI=1S/C32H34ClF5N10O3/c1-29(2,3)14-31(19-5-7-20(8-6-19)42-16-41-15-39)26(49)47(27(40)45-31)23(13-51-28(50)46-30(10-11-30)32(36,37)38)18-4-9-21(33)22(12-18)48-25(24(34)35)43-17-44-48/h4-9,12,15-17,23-24H,10-11,13-14H2,1-3H3,(H2,40,45)(H,46,50)(H2,39,41,42)/t23-,31-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-[(aminomethylideneamino)methylideneamino]phenyl]-4-(2,2-dimethylpropyl)-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-[4-[(aminomethylideneamino)methylideneamino]phenyl]-4-(2,2-dimethylpropyl)-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 737.13 g/mol, XLogP of 5.86, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4R)-2-amino-4-[4-[(aminomethylideneamino)methylideneamino]phenyl]-4-(2,2-dimethylpropyl)-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 138552530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).