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

C32H32ClF5N10O3 — CID 155903575

IUPACmethyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate
SMILESCOC(=O)NC[C@H](c1ccc(Cl)c(-n2ncnc2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)C(F)(F)F)(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C1N
InChIInChI=1S/C32H32ClF5N10O3/c1-30(2,32(36,37)38)15-31(19-7-4-17(5-8-19)22-13-42-48(45-22)20-9-10-20)27(49)46(28(39)44-31)24(14-40-29(50)51-3)18-6-11-21(33)23(12-18)47-26(25(34)35)41-16-43-47/h4-8,11-13,16,20,24-25H,9-10,14-15H2,1-3H3,(H2,39,44)(H,40,50)/t24-,31-/m1/s1
InChIKeyMCPWYIAFNWICOU-WBBHLRKXSA-N
MW735.12 g/mol
LogP5.88
Rot. Bonds11

About methyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate

methyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate (PubChem CID 155903575) has the molecular formula C32H32ClF5N10O3 and a molecular weight of 735.12 g/mol. Its IUPAC name is methyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate
PubChem CID155903575
Molecular FormulaC32H32ClF5N10O3
Molecular Weight735.12 g/mol
Exact Mass734.23
IUPAC Namemethyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate
SMILESCOC(=O)NC[C@H](c1ccc(Cl)c(-n2ncnc2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)C(F)(F)F)(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C1N
InChIInChI=1S/C32H32ClF5N10O3/c1-30(2,32(36,37)38)15-31(19-7-4-17(5-8-19)22-13-42-48(45-22)20-9-10-20)27(49)46(28(39)44-31)24(14-40-29(50)51-3)18-6-11-21(33)23(12-18)47-26(25(34)35)41-16-43-47/h4-8,11-13,16,20,24-25H,9-10,14-15H2,1-3H3,(H2,39,44)(H,40,50)/t24-,31-/m1/s1
InChIKeyMCPWYIAFNWICOU-WBBHLRKXSA-N
XLogP5.88
TPSA158.44 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.12
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate?
The IUPAC name of methyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate (CID 155903575) is methyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate.
What is the SMILES notation for methyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate?
The canonical SMILES for methyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate is COC(=O)NC[C@H](c1ccc(Cl)c(-n2ncnc2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)C(F)(F)F)(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C1N.
What is the InChIKey of methyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate?
The InChIKey is MCPWYIAFNWICOU-WBBHLRKXSA-N. The full InChI is InChI=1S/C32H32ClF5N10O3/c1-30(2,32(36,37)38)15-31(19-7-4-17(5-8-19)22-13-42-48(45-22)20-9-10-20)27(49)46(28(39)44-31)24(14-40-29(50)51-3)18-6-11-21(33)23(12-18)47-26(25(34)35)41-16-43-47/h4-8,11-13,16,20,24-25H,9-10,14-15H2,1-3H3,(H2,39,44)(H,40,50)/t24-,31-/m1/s1.
What are the key properties of methyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate?
methyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate has a molecular weight of 735.12 g/mol, XLogP of 5.88, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate is sourced from PubChem (CID 155903575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).