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

C33H32ClF5N8O3S — CID 139305197

IUPAC[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(1,3-thiazol-5-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(-c3cncs3)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/C33H32ClF5N8O3S/c1-30(2,3)15-32(20-7-4-18(5-8-20)24-13-41-17-51-24)27(48)46(28(40)44-32)23(14-50-29(49)45-31(10-11-31)33(37,38)39)19-6-9-21(34)22(12-19)47-26(25(35)36)42-16-43-47/h4-9,12-13,16-17,23,25H,10-11,14-15H2,1-3H3,(H2,40,44)(H,45,49)/t23-,32-/m1/s1
InChIKeyAWRQRQABLTZTPO-JIYROHSKSA-N
MW751.18 g/mol
LogP7.33
Rot. Bonds10

About [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(1,3-thiazol-5-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-(1,3-thiazol-5-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 139305197) has the molecular formula C33H32ClF5N8O3S and a molecular weight of 751.18 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(1,3-thiazol-5-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-(1,3-thiazol-5-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 CID139305197
Molecular FormulaC33H32ClF5N8O3S
Molecular Weight751.18 g/mol
Exact Mass750.19
IUPAC Name[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(1,3-thiazol-5-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(-c3cncs3)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/C33H32ClF5N8O3S/c1-30(2,3)15-32(20-7-4-18(5-8-20)24-13-41-17-51-24)27(48)46(28(40)44-32)23(14-50-29(49)45-31(10-11-31)33(37,38)39)19-6-9-21(34)22(12-19)47-26(25(35)36)42-16-43-47/h4-9,12-13,16-17,23,25H,10-11,14-15H2,1-3H3,(H2,40,44)(H,45,49)/t23-,32-/m1/s1
InChIKeyAWRQRQABLTZTPO-JIYROHSKSA-N
XLogP7.33
TPSA140.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.18
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(1,3-thiazol-5-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-(1,3-thiazol-5-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-(1,3-thiazol-5-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 139305197) is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(1,3-thiazol-5-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-(1,3-thiazol-5-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-(1,3-thiazol-5-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(-c3cncs3)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-(1,3-thiazol-5-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 AWRQRQABLTZTPO-JIYROHSKSA-N. The full InChI is InChI=1S/C33H32ClF5N8O3S/c1-30(2,3)15-32(20-7-4-18(5-8-20)24-13-41-17-51-24)27(48)46(28(40)44-32)23(14-50-29(49)45-31(10-11-31)33(37,38)39)19-6-9-21(34)22(12-19)47-26(25(35)36)42-16-43-47/h4-9,12-13,16-17,23,25H,10-11,14-15H2,1-3H3,(H2,40,44)(H,45,49)/t23-,32-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(1,3-thiazol-5-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-(1,3-thiazol-5-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 751.18 g/mol, XLogP of 7.33, 10 rotatable bonds, 2 hydrogen bond donors, and 10 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-(1,3-thiazol-5-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 139305197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).