[(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-difluoro-2-methylpropan-2-yl)carbamate

C34H36ClF4N9O3 — CID 138551803

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-difluoro-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-difluoro-2-methylpropan-2-yl)carbamate (PubChem CID 138551803) has the molecular formula C34H36ClF4N9O3 and a molecular weight of 730.17 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-difluoro-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-difluoro-2-methylpropan-2-yl)carbamate
• PubChem CID: 138551803
• Molecular Formula: C34H36ClF4N9O3
• Molecular Weight: 730.17 g/mol
• Exact Mass: 729.26
• 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-difluoro-2-methylpropan-2-yl)carbamate
• SMILES: CC(C)(C)C[C@]1(c2ccc(-c3ncccn3)cc2)N=C(N)N([C@H](COC(=O)NC(C)(C)C(F)F)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
• InChI: InChI=1S/C34H36ClF4N9O3/c1-32(2,3)17-34(21-10-7-19(8-11-21)26-41-13-6-14-42-26)29(49)47(30(40)45-34)24(16-51-31(50)46-33(4,5)28(38)39)20-9-12-22(35)23(15-20)48-27(25(36)37)43-18-44-48/h6-15,18,24-25,28H,16-17H2,1-5H3,(H2,40,45)(H,46,50)/t24-,34-/m1/s1
• InChIKey: QWUUULZCSSEVQN-PBUKZNKTSA-N
• XLogP: 6.61
• TPSA: 153.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.17
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-difluoro-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-difluoro-2-methylpropan-2-yl)carbamate (CID 138551803) 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-difluoro-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-difluoro-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-difluoro-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)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-difluoro-2-methylpropan-2-yl)carbamate?

The InChIKey is QWUUULZCSSEVQN-PBUKZNKTSA-N. The full InChI is InChI=1S/C34H36ClF4N9O3/c1-32(2,3)17-34(21-10-7-19(8-11-21)26-41-13-6-14-42-26)29(49)47(30(40)45-34)24(16-51-31(50)46-33(4,5)28(38)39)20-9-12-22(35)23(15-20)48-27(25(36)37)43-18-44-48/h6-15,18,24-25,28H,16-17H2,1-5H3,(H2,40,45)(H,46,50)/t24-,34-/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-difluoro-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-difluoro-2-methylpropan-2-yl)carbamate has a molecular weight of 730.17 g/mol, XLogP of 6.61, 11 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-difluoro-2-methylpropan-2-yl)carbamate is sourced from PubChem (CID 138551803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).