bis([(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate);[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate

C145H159Cl3F12N32O13 — CID 160649924

About bis([(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate);[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate

bis([(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate);[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate (PubChem CID 160649924) has the molecular formula C145H159Cl3F12N32O13 and a molecular weight of 2892.41 g/mol. Its IUPAC name is bis([(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate);[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate.

Molecular Properties

• Compound Name: bis([(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate);[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate
• PubChem CID: 160649924
• Molecular Formula: C145H159Cl3F12N32O13
• Molecular Weight: 2892.41 g/mol
• Exact Mass: 2889.16
• IUPAC Name: bis([(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate);[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate
• SMILES: CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)CC2(C)CC2)c2ccc(Cl)c(-n3ncnc3C3CC3)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)CC2(C)CC2)c2ccc(Cl)c(-n3ncnc3C3CC3)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)CC2(C)CC2)c2ccc(OC(F)(F)F)c(-n3cncn3)c2)C1=O.Cc1ncnn1-c1cc([C@@H](COC(=O)CC2(C(C)F)CC2)N2C(=O)[C@@](CC(C)(C)C)(c3ccc(-c4cnn(C(F)F)c4)cc3)N=C2N)ccc1Cl
• InChI: InChI=1S/2C37H41ClF2N8O3.C36H40ClF3N8O3.C35H37F5N8O4/c2*1-35(2,3)20-37(26-10-7-22(8-11-26)25-17-43-46(18-25)33(39)40)32(50)47(34(41)45-37)29(19-51-30(49)16-36(4)13-14-36)24-9-12-27(38)28(15-24)48-31(23-5-6-23)42-21-44-48;1-21(38)35(12-13-35)15-30(49)51-18-29(24-8-11-27(37)28(14-24)48-22(2)42-20-44-48)47-31(50)36(45-33(47)41,19-34(3,4)5)26-9-6-23(7-10-26)25-16-43-46(17-25)32(39)40;1-32(2,3)18-34(24-8-5-21(6-9-24)23-15-43-46(16-23)30(36)37)29(50)48(31(41)45-34)26(17-51-28(49)14-33(4)11-12-33)22-7-10-27(52-35(38,39)40)25(13-22)47-20-42-19-44-47/h2*7-12,15,17-18,21,23,29,33H,5-6,13-14,16,19-20H2,1-4H3,(H2,41,45);6-11,14,16-17,20-21,29,32H,12-13,15,18-19H2,1-5H3,(H2,41,45);5-10,13,15-16,19-20,26,30H,11-12,14,17-18H2,1-4H3,(H2,41,45)/t2*29-,37-;21?,29-,36-;26-,34-/m1111/s1
• InChIKey: RKHATFDFVBCLHQ-YBPZBSQSSA-N
• XLogP: 28.42
• TPSA: 543.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 41
• Rotatable Bonds: 48
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2892.41
LogP ≤ 5	28.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis([(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate);[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate?

The IUPAC name of bis([(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate);[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate (CID 160649924) is bis([(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate);[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate.

What is the SMILES notation for bis([(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate);[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate?

The canonical SMILES for bis([(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate);[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)CC2(C)CC2)c2ccc(Cl)c(-n3ncnc3C3CC3)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)CC2(C)CC2)c2ccc(Cl)c(-n3ncnc3C3CC3)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)CC2(C)CC2)c2ccc(OC(F)(F)F)c(-n3cncn3)c2)C1=O.Cc1ncnn1-c1cc([C@@H](COC(=O)CC2(C(C)F)CC2)N2C(=O)[C@@](CC(C)(C)C)(c3ccc(-c4cnn(C(F)F)c4)cc3)N=C2N)ccc1Cl.

What is the InChIKey of bis([(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate);[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate?

The InChIKey is RKHATFDFVBCLHQ-YBPZBSQSSA-N. The full InChI is InChI=1S/2C37H41ClF2N8O3.C36H40ClF3N8O3.C35H37F5N8O4/c2*1-35(2,3)20-37(26-10-7-22(8-11-26)25-17-43-46(18-25)33(39)40)32(50)47(34(41)45-37)29(19-51-30(49)16-36(4)13-14-36)24-9-12-27(38)28(15-24)48-31(23-5-6-23)42-21-44-48;1-21(38)35(12-13-35)15-30(49)51-18-29(24-8-11-27(37)28(14-24)48-22(2)42-20-44-48)47-31(50)36(45-33(47)41,19-34(3,4)5)26-9-6-23(7-10-26)25-16-43-46(17-25)32(39)40;1-32(2,3)18-34(24-8-5-21(6-9-24)23-15-43-46(16-23)30(36)37)29(50)48(31(41)45-34)26(17-51-28(49)14-33(4)11-12-33)22-7-10-27(52-35(38,39)40)25(13-22)47-20-42-19-44-47/h2*7-12,15,17-18,21,23,29,33H,5-6,13-14,16,19-20H2,1-4H3,(H2,41,45);6-11,14,16-17,20-21,29,32H,12-13,15,18-19H2,1-5H3,(H2,41,45);5-10,13,15-16,19-20,26,30H,11-12,14,17-18H2,1-4H3,(H2,41,45)/t2*29-,37-;21?,29-,36-;26-,34-/m1111/s1.

What are the key properties of bis([(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate);[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate?

bis([(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate);[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate has a molecular weight of 2892.41 g/mol, XLogP of 28.42, 48 rotatable bonds, 4 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for bis([(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate);[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate is sourced from PubChem (CID 160649924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).