[(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-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;bis([(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate)

C136H144Cl4F6N32O12 — CID 157273769

About [(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-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;bis([(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]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-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;bis([(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate) (PubChem CID 157273769) has the molecular formula C136H144Cl4F6N32O12 and a molecular weight of 2674.66 g/mol. Its IUPAC name is [(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-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;bis([(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate).

Molecular Properties

• Compound Name: [(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-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;bis([(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate)
• PubChem CID: 157273769
• Molecular Formula: C136H144Cl4F6N32O12
• Molecular Weight: 2674.66 g/mol
• Exact Mass: 2671.03
• IUPAC Name: [(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-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;bis([(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate)
• SMILES: CC(C)(C)C[C@]1(c2ccc(-c3cnccn3)cc2)N=C(N)N([C@H](COC(=O)CC2(C(C)(F)F)CC2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnccn3)cc2)N=C(N)N([C@H](COC(=O)CC2(C(C)(F)F)CC2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnccn3)cc2)N=C(N)N([C@H](COC(=O)CC2CC2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(-c3cnc[nH]3)c2)C1=O
• InChI: InChI=1S/2C35H37ClF2N8O3.C33H35ClF2N8O3.C33H35ClN8O3/c2*1-32(2,3)19-35(23-8-5-21(6-9-23)26-17-40-13-14-41-26)30(48)46(31(39)44-35)27(18-49-28(47)16-34(11-12-34)33(4,37)38)22-7-10-25(36)24(15-22)29-42-20-43-45-29;1-32(2,3)17-33(22-7-4-19(5-8-22)21-13-40-43(15-21)29(35)36)28(45)44(30(37)42-33)27(16-47-31(46)41-23-9-10-23)20-6-11-25(34)24(12-20)26-14-38-18-39-26;1-32(2,3)18-33(23-9-6-21(7-10-23)26-16-36-12-13-37-26)30(44)42(31(35)40-33)27(17-45-28(43)14-20-4-5-20)22-8-11-25(34)24(15-22)29-38-19-39-41-29/h2*5-10,13-15,17,20,27H,11-12,16,18-19H2,1-4H3,(H2,39,44)(H,42,43,45);4-8,11-15,18,23,27,29H,9-10,16-17H2,1-3H3,(H2,37,42)(H,38,39)(H,41,46);6-13,15-16,19-20,27H,4-5,14,17-18H2,1-3H3,(H2,35,40)(H,38,39,41)/t2*27-,35-;2*27-,33-/m1111/s1
• InChIKey: AYVQUKQIILLWDA-XSFGBIFLSA-N
• XLogP: 24.82
• TPSA: 600.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 42
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2674.66
LogP ≤ 5	24.82
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;bis([(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate)?

The IUPAC name of [(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-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;bis([(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate) (CID 157273769) is [(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-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;bis([(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate).

What is the SMILES notation for [(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-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;bis([(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate)?

The canonical SMILES for [(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-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;bis([(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate) is CC(C)(C)C[C@]1(c2ccc(-c3cnccn3)cc2)N=C(N)N([C@H](COC(=O)CC2(C(C)(F)F)CC2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnccn3)cc2)N=C(N)N([C@H](COC(=O)CC2(C(C)(F)F)CC2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnccn3)cc2)N=C(N)N([C@H](COC(=O)CC2CC2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(-c3cnc[nH]3)c2)C1=O.

What is the InChIKey of [(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-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;bis([(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate)?

The InChIKey is AYVQUKQIILLWDA-XSFGBIFLSA-N. The full InChI is InChI=1S/2C35H37ClF2N8O3.C33H35ClF2N8O3.C33H35ClN8O3/c2*1-32(2,3)19-35(23-8-5-21(6-9-23)26-17-40-13-14-41-26)30(48)46(31(39)44-35)27(18-49-28(47)16-34(11-12-34)33(4,37)38)22-7-10-25(36)24(15-22)29-42-20-43-45-29;1-32(2,3)17-33(22-7-4-19(5-8-22)21-13-40-43(15-21)29(35)36)28(45)44(30(37)42-33)27(16-47-31(46)41-23-9-10-23)20-6-11-25(34)24(12-20)26-14-38-18-39-26;1-32(2,3)18-33(23-9-6-21(7-10-23)26-16-36-12-13-37-26)30(44)42(31(35)40-33)27(17-45-28(43)14-20-4-5-20)22-8-11-25(34)24(15-22)29-38-19-39-41-29/h2*5-10,13-15,17,20,27H,11-12,16,18-19H2,1-4H3,(H2,39,44)(H,42,43,45);4-8,11-15,18,23,27,29H,9-10,16-17H2,1-3H3,(H2,37,42)(H,38,39)(H,41,46);6-13,15-16,19-20,27H,4-5,14,17-18H2,1-3H3,(H2,35,40)(H,38,39,41)/t2*27-,35-;2*27-,33-/m1111/s1.

What are the key properties of [(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-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;bis([(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]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-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;bis([(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate) has a molecular weight of 2674.66 g/mol, XLogP of 24.82, 42 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [(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-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;bis([(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate) is sourced from PubChem (CID 157273769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).