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

C32H36ClF5N10O3 — CID 155903572

IUPAC[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(triazolidin-4-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(C3CNNN3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/C32H36ClF5N10O3/c1-29(2,3)15-31(19-7-4-17(5-8-19)21-13-41-46-45-21)26(49)47(27(39)43-31)23(14-51-28(50)44-30(10-11-30)32(36,37)38)18-6-9-20(33)22(12-18)48-25(24(34)35)40-16-42-48/h4-9,12,16,21,23-24,41,45-46H,10-11,13-15H2,1-3H3,(H2,39,43)(H,44,50)/t21?,23-,31-/m1/s1
InChIKeyBHVAEEVZSFRORK-PIIGFPAGSA-N
MW739.15 g/mol
LogP4.86
Rot. Bonds10

About [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(triazolidin-4-yl)phenyl]imidazol-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)-5-oxo-4-[4-(triazolidin-4-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 155903572) has the molecular formula C32H36ClF5N10O3 and a molecular weight of 739.15 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(triazolidin-4-yl)phenyl]imidazol-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)-5-oxo-4-[4-(triazolidin-4-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
PubChem CID155903572
Molecular FormulaC32H36ClF5N10O3
Molecular Weight739.15 g/mol
Exact Mass738.26
IUPAC Name[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(triazolidin-4-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(C3CNNN3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/C32H36ClF5N10O3/c1-29(2,3)15-31(19-7-4-17(5-8-19)21-13-41-46-45-21)26(49)47(27(39)43-31)23(14-51-28(50)44-30(10-11-30)32(36,37)38)18-6-9-20(33)22(12-18)48-25(24(34)35)40-16-42-48/h4-9,12,16,21,23-24,41,45-46H,10-11,13-15H2,1-3H3,(H2,39,43)(H,44,50)/t21?,23-,31-/m1/s1
InChIKeyBHVAEEVZSFRORK-PIIGFPAGSA-N
XLogP4.86
TPSA163.82 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.15
LogP ≤ 54.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(triazolidin-4-yl)phenyl]imidazol-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-(2,2-dimethylpropyl)-5-oxo-4-[4-(triazolidin-4-yl)phenyl]imidazol-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)-5-oxo-4-[4-(triazolidin-4-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 155903572) is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(triazolidin-4-yl)phenyl]imidazol-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)-5-oxo-4-[4-(triazolidin-4-yl)phenyl]imidazol-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)-5-oxo-4-[4-(triazolidin-4-yl)phenyl]imidazol-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(C3CNNN3)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)-5-oxo-4-[4-(triazolidin-4-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The InChIKey is BHVAEEVZSFRORK-PIIGFPAGSA-N. The full InChI is InChI=1S/C32H36ClF5N10O3/c1-29(2,3)15-31(19-7-4-17(5-8-19)21-13-41-46-45-21)26(49)47(27(39)43-31)23(14-51-28(50)44-30(10-11-30)32(36,37)38)18-6-9-20(33)22(12-18)48-25(24(34)35)40-16-42-48/h4-9,12,16,21,23-24,41,45-46H,10-11,13-15H2,1-3H3,(H2,39,43)(H,44,50)/t21?,23-,31-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(triazolidin-4-yl)phenyl]imidazol-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)-5-oxo-4-[4-(triazolidin-4-yl)phenyl]imidazol-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 739.15 g/mol, XLogP of 4.86, 10 rotatable bonds, 5 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-(triazolidin-4-yl)phenyl]imidazol-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 155903572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).