[(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate

C65H63Cl2F5N18O6 — CID 139304866

About [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate

[(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate (PubChem CID 139304866) has the molecular formula C65H63Cl2F5N18O6 and a molecular weight of 1358.23 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate
• PubChem CID: 139304866
• Molecular Formula: C65H63Cl2F5N18O6
• Molecular Weight: 1358.23 g/mol
• Exact Mass: 1356.45
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate
• SMILES: CC(C)(C)C[C@]1(c2ccc(-c3ncccn3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-c3n[nH]c(CC(C)(C)C[C@]4(c5ccc(-c6ncccn6)cc5)N=C(N)N([C@H](COC(=O)N5CC(F)(F)C5)c5ccc(Cl)c(-c6ncn[nH]6)c5)C4=O)n3)c2)C1=O
• InChI: InChI=1S/C65H63Cl2F5N18O6/c1-59(2,3)31-63(40-14-8-36(9-15-40)49-75-22-6-23-76-49)53(91)89(55(73)82-63)46(29-95-57(93)84-61(20-21-61)65(70,71)72)39-13-19-45(67)43(27-39)52-81-48(85-87-52)28-60(4,5)32-64(41-16-10-37(11-17-41)50-77-24-7-25-78-50)54(92)90(56(74)83-64)47(30-96-58(94)88-33-62(68,69)34-88)38-12-18-44(66)42(26-38)51-79-35-80-86-51/h6-19,22-27,35,46-47H,20-21,28-34H2,1-5H3,(H2,73,82)(H2,74,83)(H,84,93)(H,79,80,86)(H,81,85,87)/t46-,47-,63-,64-/m1/s1
• InChIKey: KFPHOKUDHKLIIC-DBJCKOEPSA-N
• XLogP: 10.67
• TPSA: 319.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1358.23
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate (CID 139304866) is [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate is CC(C)(C)C[C@]1(c2ccc(-c3ncccn3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-c3n[nH]c(CC(C)(C)C[C@]4(c5ccc(-c6ncccn6)cc5)N=C(N)N([C@H](COC(=O)N5CC(F)(F)C5)c5ccc(Cl)c(-c6ncn[nH]6)c5)C4=O)n3)c2)C1=O.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate?

The InChIKey is KFPHOKUDHKLIIC-DBJCKOEPSA-N. The full InChI is InChI=1S/C65H63Cl2F5N18O6/c1-59(2,3)31-63(40-14-8-36(9-15-40)49-75-22-6-23-76-49)53(91)89(55(73)82-63)46(29-95-57(93)84-61(20-21-61)65(70,71)72)39-13-19-45(67)43(27-39)52-81-48(85-87-52)28-60(4,5)32-64(41-16-10-37(11-17-41)50-77-24-7-25-78-50)54(92)90(56(74)83-64)47(30-96-58(94)88-33-62(68,69)34-88)38-12-18-44(66)42(26-38)51-79-35-80-86-51/h6-19,22-27,35,46-47H,20-21,28-34H2,1-5H3,(H2,73,82)(H2,74,83)(H,84,93)(H,79,80,86)(H,81,85,87)/t46-,47-,63-,64-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate?

[(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate has a molecular weight of 1358.23 g/mol, XLogP of 10.67, 20 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate is sourced from PubChem (CID 139304866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).