[(1R)-1-[[(2S)-2-benzyl-2-methyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3-methylbutyl]boronic acid;[(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]boronic acid;[(3R)-1-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-5-methyl-1-oxohexan-3-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-5-phenylpentanoyl)amino]-3-methylbutyl]boronic acid;[(1R)-1-[[2,2-dimethyl-4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclopropanecarbonyl]amino]butyl]boronic acid;[(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid;[(1R)-1-[[1-(2-oxopropyl)cyclopropanecarbonyl]amino]-2-phenylethyl]boronic acid

C143H194B8Cl2F4N12O33 — CID 158404286

IUPAC[(1R)-1-[[(2S)-2-benzyl-2-methyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3-methylbutyl]boronic acid;[(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]boronic acid;[(3R)-1-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-5-methyl-1-oxohexan-3-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-5-phenylpentanoyl)amino]-3-methylbutyl]boronic acid;[(1R)-1-[[2,2-dimethyl-4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclopropanecarbonyl]amino]butyl]boronic acid;[(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid;[(1R)-1-[[1-(2-oxopropyl)cyclopropanecarbonyl]amino]-2-phenylethyl]boronic acid
SMILESCC(=O)CC1(C(=O)N[C@@H](Cc2ccccc2)B(O)O)CC1.CC(C)(C)OC(=O)CC1(C(=O)N[C@@H](Cc2ccccc2)B(O)O)CCC1.CC(C)C[C@H](CC(=O)C1(NC(=O)c2ccc(Cl)cc2)CC1)B(O)O.CC(C)C[C@H](NC(=O)C(C)(C)CC(=O)Cc1ccccc1)B(O)O.CC(C)C[C@H](NC(=O)C(C)(C)CC(=O)c1ccccc1C(F)(F)F)B(O)O.CC(C)C[C@H](NC(=O)C1(CC(=O)c2cnccn2)CC1)B(O)O.CC(C)C[C@H](NC(=O)[C@](C)(CC(=O)c1cnccn1)Cc1ccccc1)B(O)O.O=C(NC1(C(=O)C[C@@H](Cc2ccccc2F)B(O)O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H28BN3O4.C20H20BClFNO4.C19H28BNO5.C18H25BF3NO4.C18H28BNO4.C17H23BClNO4.C15H22BN3O4.C15H20BNO4/c1-15(2)11-19(22(28)29)25-20(27)21(3,12-16-7-5-4-6-8-16)13-18(26)17-14-23-9-10-24-17;22-16-7-5-13(6-8-16)19(26)24-20(9-10-20)18(25)12-15(21(27)28)11-14-3-1-2-4-17(14)23;1-18(2,3)26-16(22)13-19(10-7-11-19)17(23)21-15(20(24)25)12-14-8-5-4-6-9-14;1-11(2)9-15(19(26)27)23-16(25)17(3,4)10-14(24)12-7-5-6-8-13(12)18(20,21)22;1-13(2)10-16(19(23)24)20-17(22)18(3,4)12-15(21)11-14-8-6-5-7-9-14;1-11(2)9-13(18(23)24)10-15(21)17(7-8-17)20-16(22)12-3-5-14(19)6-4-12;1-10(2)7-13(16(22)23)19-14(21)15(3-4-15)8-12(20)11-9-17-5-6-18-11;1-11(18)10-15(7-8-15)14(19)17-13(16(20)21)9-12-5-3-2-4-6-12/h4-10,14-15,19,28-29H,11-13H2,1-3H3,(H,25,27);1-8,15,27-28H,9-12H2,(H,24,26);4-6,8-9,15,24-25H,7,10-13H2,1-3H3,(H,21,23);5-8,11,15,26-27H,9-10H2,1-4H3,(H,23,25);5-9,13,16,23-24H,10-12H2,1-4H3,(H,20,22);3-6,11,13,23-24H,7-10H2,1-2H3,(H,20,22);5-6,9-10,13,22-23H,3-4,7-8H2,1-2H3,(H,19,21);2-6,13,20-21H,7-10H2,1H3,(H,17,19)/t19-,21-;3*15-;16-;3*13-/m01000100/s1
InChIKeyGYMHAAUIBACKJC-MVOTWPMKSA-N
MW2842.57 g/mol
LogP14.17
Rot. Bonds65

About [(1R)-1-[[(2S)-2-benzyl-2-methyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3-methylbutyl]boronic acid;[(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]boronic acid;[(3R)-1-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-5-methyl-1-oxohexan-3-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-5-phenylpentanoyl)amino]-3-methylbutyl]boronic acid;[(1R)-1-[[2,2-dimethyl-4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclopropanecarbonyl]amino]butyl]boronic acid;[(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid;[(1R)-1-[[1-(2-oxopropyl)cyclopropanecarbonyl]amino]-2-phenylethyl]boronic acid

[(1R)-1-[[(2S)-2-benzyl-2-methyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3-methylbutyl]boronic acid;[(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]boronic acid;[(3R)-1-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-5-methyl-1-oxohexan-3-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-5-phenylpentanoyl)amino]-3-methylbutyl]boronic acid;[(1R)-1-[[2,2-dimethyl-4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclopropanecarbonyl]amino]butyl]boronic acid;[(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid;[(1R)-1-[[1-(2-oxopropyl)cyclopropanecarbonyl]amino]-2-phenylethyl]boronic acid (PubChem CID 158404286) has the molecular formula C143H194B8Cl2F4N12O33 and a molecular weight of 2842.57 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-benzyl-2-methyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3-methylbutyl]boronic acid;[(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]boronic acid;[(3R)-1-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-5-methyl-1-oxohexan-3-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-5-phenylpentanoyl)amino]-3-methylbutyl]boronic acid;[(1R)-1-[[2,2-dimethyl-4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclopropanecarbonyl]amino]butyl]boronic acid;[(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid;[(1R)-1-[[1-(2-oxopropyl)cyclopropanecarbonyl]amino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-benzyl-2-methyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3-methylbutyl]boronic acid;[(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]boronic acid;[(3R)-1-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-5-methyl-1-oxohexan-3-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-5-phenylpentanoyl)amino]-3-methylbutyl]boronic acid;[(1R)-1-[[2,2-dimethyl-4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclopropanecarbonyl]amino]butyl]boronic acid;[(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid;[(1R)-1-[[1-(2-oxopropyl)cyclopropanecarbonyl]amino]-2-phenylethyl]boronic acid
PubChem CID158404286
Molecular FormulaC143H194B8Cl2F4N12O33
Molecular Weight2842.57 g/mol
Exact Mass2841.39
IUPAC Name[(1R)-1-[[(2S)-2-benzyl-2-methyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3-methylbutyl]boronic acid;[(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]boronic acid;[(3R)-1-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-5-methyl-1-oxohexan-3-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-5-phenylpentanoyl)amino]-3-methylbutyl]boronic acid;[(1R)-1-[[2,2-dimethyl-4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclopropanecarbonyl]amino]butyl]boronic acid;[(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid;[(1R)-1-[[1-(2-oxopropyl)cyclopropanecarbonyl]amino]-2-phenylethyl]boronic acid
SMILESCC(=O)CC1(C(=O)N[C@@H](Cc2ccccc2)B(O)O)CC1.CC(C)(C)OC(=O)CC1(C(=O)N[C@@H](Cc2ccccc2)B(O)O)CCC1.CC(C)C[C@H](CC(=O)C1(NC(=O)c2ccc(Cl)cc2)CC1)B(O)O.CC(C)C[C@H](NC(=O)C(C)(C)CC(=O)Cc1ccccc1)B(O)O.CC(C)C[C@H](NC(=O)C(C)(C)CC(=O)c1ccccc1C(F)(F)F)B(O)O.CC(C)C[C@H](NC(=O)C1(CC(=O)c2cnccn2)CC1)B(O)O.CC(C)C[C@H](NC(=O)[C@](C)(CC(=O)c1cnccn1)Cc1ccccc1)B(O)O.O=C(NC1(C(=O)C[C@@H](Cc2ccccc2F)B(O)O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H28BN3O4.C20H20BClFNO4.C19H28BNO5.C18H25BF3NO4.C18H28BNO4.C17H23BClNO4.C15H22BN3O4.C15H20BNO4/c1-15(2)11-19(22(28)29)25-20(27)21(3,12-16-7-5-4-6-8-16)13-18(26)17-14-23-9-10-24-17;22-16-7-5-13(6-8-16)19(26)24-20(9-10-20)18(25)12-15(21(27)28)11-14-3-1-2-4-17(14)23;1-18(2,3)26-16(22)13-19(10-7-11-19)17(23)21-15(20(24)25)12-14-8-5-4-6-9-14;1-11(2)9-15(19(26)27)23-16(25)17(3,4)10-14(24)12-7-5-6-8-13(12)18(20,21)22;1-13(2)10-16(19(23)24)20-17(22)18(3,4)12-15(21)11-14-8-6-5-7-9-14;1-11(2)9-13(18(23)24)10-15(21)17(7-8-17)20-16(22)12-3-5-14(19)6-4-12;1-10(2)7-13(16(22)23)19-14(21)15(3-4-15)8-12(20)11-9-17-5-6-18-11;1-11(18)10-15(7-8-15)14(19)17-13(16(20)21)9-12-5-3-2-4-6-12/h4-10,14-15,19,28-29H,11-13H2,1-3H3,(H,25,27);1-8,15,27-28H,9-12H2,(H,24,26);4-6,8-9,15,24-25H,7,10-13H2,1-3H3,(H,21,23);5-8,11,15,26-27H,9-10H2,1-4H3,(H,23,25);5-9,13,16,23-24H,10-12H2,1-4H3,(H,20,22);3-6,11,13,23-24H,7-10H2,1-2H3,(H,20,22);5-6,9-10,13,22-23H,3-4,7-8H2,1-2H3,(H,19,21);2-6,13,20-21H,7-10H2,1H3,(H,17,19)/t19-,21-;3*15-;16-;3*13-/m01000100/s1
InChIKeyGYMHAAUIBACKJC-MVOTWPMKSA-N
XLogP14.17
TPSA753.83 Ų
H-Bond Donors24
H-Bond Acceptors37
Rotatable Bonds65
Heavy Atoms202
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002842.57
LogP ≤ 514.17
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(1R)-1-[[(2S)-2-benzyl-2-methyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3-methylbutyl]boronic acid;[(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]boronic acid;[(3R)-1-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-5-methyl-1-oxohexan-3-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-5-phenylpentanoyl)amino]-3-methylbutyl]boronic acid;[(1R)-1-[[2,2-dimethyl-4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclopropanecarbonyl]amino]butyl]boronic acid;[(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid;[(1R)-1-[[1-(2-oxopropyl)cyclopropanecarbonyl]amino]-2-phenylethyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-benzyl-2-methyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3-methylbutyl]boronic acid;[(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]boronic acid;[(3R)-1-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-5-methyl-1-oxohexan-3-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-5-phenylpentanoyl)amino]-3-methylbutyl]boronic acid;[(1R)-1-[[2,2-dimethyl-4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclopropanecarbonyl]amino]butyl]boronic acid;[(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid;[(1R)-1-[[1-(2-oxopropyl)cyclopropanecarbonyl]amino]-2-phenylethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-benzyl-2-methyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3-methylbutyl]boronic acid;[(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]boronic acid;[(3R)-1-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-5-methyl-1-oxohexan-3-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-5-phenylpentanoyl)amino]-3-methylbutyl]boronic acid;[(1R)-1-[[2,2-dimethyl-4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclopropanecarbonyl]amino]butyl]boronic acid;[(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid;[(1R)-1-[[1-(2-oxopropyl)cyclopropanecarbonyl]amino]-2-phenylethyl]boronic acid (CID 158404286) is [(1R)-1-[[(2S)-2-benzyl-2-methyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3-methylbutyl]boronic acid;[(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]boronic acid;[(3R)-1-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-5-methyl-1-oxohexan-3-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-5-phenylpentanoyl)amino]-3-methylbutyl]boronic acid;[(1R)-1-[[2,2-dimethyl-4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclopropanecarbonyl]amino]butyl]boronic acid;[(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid;[(1R)-1-[[1-(2-oxopropyl)cyclopropanecarbonyl]amino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-benzyl-2-methyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3-methylbutyl]boronic acid;[(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]boronic acid;[(3R)-1-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-5-methyl-1-oxohexan-3-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-5-phenylpentanoyl)amino]-3-methylbutyl]boronic acid;[(1R)-1-[[2,2-dimethyl-4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclopropanecarbonyl]amino]butyl]boronic acid;[(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid;[(1R)-1-[[1-(2-oxopropyl)cyclopropanecarbonyl]amino]-2-phenylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-benzyl-2-methyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3-methylbutyl]boronic acid;[(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]boronic acid;[(3R)-1-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-5-methyl-1-oxohexan-3-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-5-phenylpentanoyl)amino]-3-methylbutyl]boronic acid;[(1R)-1-[[2,2-dimethyl-4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclopropanecarbonyl]amino]butyl]boronic acid;[(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid;[(1R)-1-[[1-(2-oxopropyl)cyclopropanecarbonyl]amino]-2-phenylethyl]boronic acid is CC(=O)CC1(C(=O)N[C@@H](Cc2ccccc2)B(O)O)CC1.CC(C)(C)OC(=O)CC1(C(=O)N[C@@H](Cc2ccccc2)B(O)O)CCC1.CC(C)C[C@H](CC(=O)C1(NC(=O)c2ccc(Cl)cc2)CC1)B(O)O.CC(C)C[C@H](NC(=O)C(C)(C)CC(=O)Cc1ccccc1)B(O)O.CC(C)C[C@H](NC(=O)C(C)(C)CC(=O)c1ccccc1C(F)(F)F)B(O)O.CC(C)C[C@H](NC(=O)C1(CC(=O)c2cnccn2)CC1)B(O)O.CC(C)C[C@H](NC(=O)[C@](C)(CC(=O)c1cnccn1)Cc1ccccc1)B(O)O.O=C(NC1(C(=O)C[C@@H](Cc2ccccc2F)B(O)O)CC1)c1ccc(Cl)cc1.
What is the InChIKey of [(1R)-1-[[(2S)-2-benzyl-2-methyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3-methylbutyl]boronic acid;[(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]boronic acid;[(3R)-1-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-5-methyl-1-oxohexan-3-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-5-phenylpentanoyl)amino]-3-methylbutyl]boronic acid;[(1R)-1-[[2,2-dimethyl-4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclopropanecarbonyl]amino]butyl]boronic acid;[(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid;[(1R)-1-[[1-(2-oxopropyl)cyclopropanecarbonyl]amino]-2-phenylethyl]boronic acid?
The InChIKey is GYMHAAUIBACKJC-MVOTWPMKSA-N. The full InChI is InChI=1S/C21H28BN3O4.C20H20BClFNO4.C19H28BNO5.C18H25BF3NO4.C18H28BNO4.C17H23BClNO4.C15H22BN3O4.C15H20BNO4/c1-15(2)11-19(22(28)29)25-20(27)21(3,12-16-7-5-4-6-8-16)13-18(26)17-14-23-9-10-24-17;22-16-7-5-13(6-8-16)19(26)24-20(9-10-20)18(25)12-15(21(27)28)11-14-3-1-2-4-17(14)23;1-18(2,3)26-16(22)13-19(10-7-11-19)17(23)21-15(20(24)25)12-14-8-5-4-6-9-14;1-11(2)9-15(19(26)27)23-16(25)17(3,4)10-14(24)12-7-5-6-8-13(12)18(20,21)22;1-13(2)10-16(19(23)24)20-17(22)18(3,4)12-15(21)11-14-8-6-5-7-9-14;1-11(2)9-13(18(23)24)10-15(21)17(7-8-17)20-16(22)12-3-5-14(19)6-4-12;1-10(2)7-13(16(22)23)19-14(21)15(3-4-15)8-12(20)11-9-17-5-6-18-11;1-11(18)10-15(7-8-15)14(19)17-13(16(20)21)9-12-5-3-2-4-6-12/h4-10,14-15,19,28-29H,11-13H2,1-3H3,(H,25,27);1-8,15,27-28H,9-12H2,(H,24,26);4-6,8-9,15,24-25H,7,10-13H2,1-3H3,(H,21,23);5-8,11,15,26-27H,9-10H2,1-4H3,(H,23,25);5-9,13,16,23-24H,10-12H2,1-4H3,(H,20,22);3-6,11,13,23-24H,7-10H2,1-2H3,(H,20,22);5-6,9-10,13,22-23H,3-4,7-8H2,1-2H3,(H,19,21);2-6,13,20-21H,7-10H2,1H3,(H,17,19)/t19-,21-;3*15-;16-;3*13-/m01000100/s1.
What are the key properties of [(1R)-1-[[(2S)-2-benzyl-2-methyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3-methylbutyl]boronic acid;[(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]boronic acid;[(3R)-1-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-5-methyl-1-oxohexan-3-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-5-phenylpentanoyl)amino]-3-methylbutyl]boronic acid;[(1R)-1-[[2,2-dimethyl-4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclopropanecarbonyl]amino]butyl]boronic acid;[(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid;[(1R)-1-[[1-(2-oxopropyl)cyclopropanecarbonyl]amino]-2-phenylethyl]boronic acid?
[(1R)-1-[[(2S)-2-benzyl-2-methyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3-methylbutyl]boronic acid;[(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]boronic acid;[(3R)-1-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-5-methyl-1-oxohexan-3-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-5-phenylpentanoyl)amino]-3-methylbutyl]boronic acid;[(1R)-1-[[2,2-dimethyl-4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclopropanecarbonyl]amino]butyl]boronic acid;[(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid;[(1R)-1-[[1-(2-oxopropyl)cyclopropanecarbonyl]amino]-2-phenylethyl]boronic acid has a molecular weight of 2842.57 g/mol, XLogP of 14.17, 65 rotatable bonds, 24 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-benzyl-2-methyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3-methylbutyl]boronic acid;[(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]boronic acid;[(3R)-1-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-5-methyl-1-oxohexan-3-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-5-phenylpentanoyl)amino]-3-methylbutyl]boronic acid;[(1R)-1-[[2,2-dimethyl-4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclopropanecarbonyl]amino]butyl]boronic acid;[(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid;[(1R)-1-[[1-(2-oxopropyl)cyclopropanecarbonyl]amino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 158404286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).