[(2S)-2-[(4R)-2-amino-4-[4-[(E)-N-[cyclopropyl-(methylideneamino)amino]-C-methylcarbonimidoyl]-3-fluorophenyl]-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

C36H39ClF6N10O3 — CID 155110435

IUPAC[(2S)-2-[(4R)-2-amino-4-[4-[(E)-N-[cyclopropyl-(methylideneamino)amino]-C-methylcarbonimidoyl]-3-fluorophenyl]-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
SMILESC=NN(/N=C(\C)c1ccc([C@@]2(CC(C)(C)C)N=C(N)N([C@H](COC(=O)NC3(C(F)(F)F)CC3)c3ccc(Cl)c(-n4ncnc4C(F)F)c3)C2=O)cc1F)C1CC1
InChIInChI=1S/C36H39ClF6N10O3/c1-19(50-53(45-5)22-8-9-22)23-10-7-21(15-25(23)38)35(17-33(2,3)4)30(54)51(31(44)48-35)27(16-56-32(55)49-34(12-13-34)36(41,42)43)20-6-11-24(37)26(14-20)52-29(28(39)40)46-18-47-52/h6-7,10-11,14-15,18,22,27-28H,5,8-9,12-13,16-17H2,1-4H3,(H2,44,48)(H,49,55)/b50-19+/t27-,35-/m1/s1
InChIKeyUWRUBOWUZPVVLW-DUEWKZMGSA-N
MW809.22 g/mol
LogP7.15
Rot. Bonds13

About [(2S)-2-[(4R)-2-amino-4-[4-[(E)-N-[cyclopropyl-(methylideneamino)amino]-C-methylcarbonimidoyl]-3-fluorophenyl]-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-[(E)-N-[cyclopropyl-(methylideneamino)amino]-C-methylcarbonimidoyl]-3-fluorophenyl]-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 155110435) has the molecular formula C36H39ClF6N10O3 and a molecular weight of 809.22 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[(E)-N-[cyclopropyl-(methylideneamino)amino]-C-methylcarbonimidoyl]-3-fluorophenyl]-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-[(E)-N-[cyclopropyl-(methylideneamino)amino]-C-methylcarbonimidoyl]-3-fluorophenyl]-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 CID155110435
Molecular FormulaC36H39ClF6N10O3
Molecular Weight809.22 g/mol
Exact Mass808.28
IUPAC Name[(2S)-2-[(4R)-2-amino-4-[4-[(E)-N-[cyclopropyl-(methylideneamino)amino]-C-methylcarbonimidoyl]-3-fluorophenyl]-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
SMILESC=NN(/N=C(\C)c1ccc([C@@]2(CC(C)(C)C)N=C(N)N([C@H](COC(=O)NC3(C(F)(F)F)CC3)c3ccc(Cl)c(-n4ncnc4C(F)F)c3)C2=O)cc1F)C1CC1
InChIInChI=1S/C36H39ClF6N10O3/c1-19(50-53(45-5)22-8-9-22)23-10-7-21(15-25(23)38)35(17-33(2,3)4)30(54)51(31(44)48-35)27(16-56-32(55)49-34(12-13-34)36(41,42)43)20-6-11-24(37)26(14-20)52-29(28(39)40)46-18-47-52/h6-7,10-11,14-15,18,22,27-28H,5,8-9,12-13,16-17H2,1-4H3,(H2,44,48)(H,49,55)/b50-19+/t27-,35-/m1/s1
InChIKeyUWRUBOWUZPVVLW-DUEWKZMGSA-N
XLogP7.15
TPSA155.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.22
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S)-2-[(4R)-2-amino-4-[4-[(E)-N-[cyclopropyl-(methylideneamino)amino]-C-methylcarbonimidoyl]-3-fluorophenyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[(E)-N-[cyclopropyl-(methylideneamino)amino]-C-methylcarbonimidoyl]-3-fluorophenyl]-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-[(E)-N-[cyclopropyl-(methylideneamino)amino]-C-methylcarbonimidoyl]-3-fluorophenyl]-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 155110435) is [(2S)-2-[(4R)-2-amino-4-[4-[(E)-N-[cyclopropyl-(methylideneamino)amino]-C-methylcarbonimidoyl]-3-fluorophenyl]-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-[(E)-N-[cyclopropyl-(methylideneamino)amino]-C-methylcarbonimidoyl]-3-fluorophenyl]-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-[(E)-N-[cyclopropyl-(methylideneamino)amino]-C-methylcarbonimidoyl]-3-fluorophenyl]-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 C=NN(/N=C(\C)c1ccc([C@@]2(CC(C)(C)C)N=C(N)N([C@H](COC(=O)NC3(C(F)(F)F)CC3)c3ccc(Cl)c(-n4ncnc4C(F)F)c3)C2=O)cc1F)C1CC1.
What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-[(E)-N-[cyclopropyl-(methylideneamino)amino]-C-methylcarbonimidoyl]-3-fluorophenyl]-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 UWRUBOWUZPVVLW-DUEWKZMGSA-N. The full InChI is InChI=1S/C36H39ClF6N10O3/c1-19(50-53(45-5)22-8-9-22)23-10-7-21(15-25(23)38)35(17-33(2,3)4)30(54)51(31(44)48-35)27(16-56-32(55)49-34(12-13-34)36(41,42)43)20-6-11-24(37)26(14-20)52-29(28(39)40)46-18-47-52/h6-7,10-11,14-15,18,22,27-28H,5,8-9,12-13,16-17H2,1-4H3,(H2,44,48)(H,49,55)/b50-19+/t27-,35-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-[(E)-N-[cyclopropyl-(methylideneamino)amino]-C-methylcarbonimidoyl]-3-fluorophenyl]-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-[(E)-N-[cyclopropyl-(methylideneamino)amino]-C-methylcarbonimidoyl]-3-fluorophenyl]-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 809.22 g/mol, XLogP of 7.15, 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-[4-[(E)-N-[cyclopropyl-(methylideneamino)amino]-C-methylcarbonimidoyl]-3-fluorophenyl]-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 155110435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).