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

C34H35ClF5N9O3 — CID 138551804

IUPAC[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3ncccn3)cc2)N=C(N)N([C@H](COC(=O)NC(C)(C)C(F)(F)F)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/C34H35ClF5N9O3/c1-31(2,3)17-33(21-10-7-19(8-11-21)26-42-13-6-14-43-26)28(50)48(29(41)46-33)24(16-52-30(51)47-32(4,5)34(38,39)40)20-9-12-22(35)23(15-20)49-27(25(36)37)44-18-45-49/h6-15,18,24-25H,16-17H2,1-5H3,(H2,41,46)(H,47,51)/t24-,33-/m1/s1
InChIKeyZDUCWUQWVGUNPY-GJBXTBEHSA-N
MW748.16 g/mol
LogP6.91
Rot. Bonds10

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

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate (PubChem CID 138551804) has the molecular formula C34H35ClF5N9O3 and a molecular weight of 748.16 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate.

Molecular Properties

Compound Name[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate
PubChem CID138551804
Molecular FormulaC34H35ClF5N9O3
Molecular Weight748.16 g/mol
Exact Mass747.25
IUPAC Name[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3ncccn3)cc2)N=C(N)N([C@H](COC(=O)NC(C)(C)C(F)(F)F)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/C34H35ClF5N9O3/c1-31(2,3)17-33(21-10-7-19(8-11-21)26-42-13-6-14-43-26)28(50)48(29(41)46-33)24(16-52-30(51)47-32(4,5)34(38,39)40)20-9-12-22(35)23(15-20)49-27(25(36)37)44-18-45-49/h6-15,18,24-25H,16-17H2,1-5H3,(H2,41,46)(H,47,51)/t24-,33-/m1/s1
InChIKeyZDUCWUQWVGUNPY-GJBXTBEHSA-N
XLogP6.91
TPSA153.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.16
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoro-2-methylpropan-2-yl)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-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate (CID 138551804) is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate is CC(C)(C)C[C@]1(c2ccc(-c3ncccn3)cc2)N=C(N)N([C@H](COC(=O)NC(C)(C)C(F)(F)F)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-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate?
The InChIKey is ZDUCWUQWVGUNPY-GJBXTBEHSA-N. The full InChI is InChI=1S/C34H35ClF5N9O3/c1-31(2,3)17-33(21-10-7-19(8-11-21)26-42-13-6-14-43-26)28(50)48(29(41)46-33)24(16-52-30(51)47-32(4,5)34(38,39)40)20-9-12-22(35)23(15-20)49-27(25(36)37)44-18-45-49/h6-15,18,24-25H,16-17H2,1-5H3,(H2,41,46)(H,47,51)/t24-,33-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate?
[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate has a molecular weight of 748.16 g/mol, XLogP of 6.91, 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-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate is sourced from PubChem (CID 138551804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).