benzyl N-[(2S)-3-methyl-1-[(3S)-3-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]carbamate;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-[(4R)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide

C164H183F9N28O29 — CID 158424337

IUPACbenzyl N-[(2S)-3-methyl-1-[(3S)-3-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]carbamate;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-[(4R)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide
SMILESCC(C)[C@H](NC(=O)CN1C(=O)C(c2ccccc2)N(C)C1=O)C(=O)c1noc(Cc2cccc(C(F)(F)F)c2)n1.CC(C)[C@H](NC(=O)CN1C(=O)[C@@H](Cc2ccccc2)N(CCN2CCOCC2)C1=O)C(=O)c1noc(Cc2cccc(C(F)(F)F)c2)n1.CC(C)[C@H](NC(=O)CN1C(=O)[C@H](Cc2ccccc2)N(CCN2CCOCC2)C1=O)C(=O)c1noc(Cc2cccc(C(F)(F)F)c2)n1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)CN3C(=O)[C@H](Cc4ccccc4)N(CCN4CCOCC4)C3=O)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)[C@@H]3Cc4ccccc4CN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)C(C)C)o2)c1
InChIInChI=1S/C38H43N5O6.2C33H37F3N6O6.C33H40N6O6.C27H26F3N5O5/c1-23(2)32(34(44)36-42-41-31(49-36)19-27-15-11-12-25(5)18-27)39-35(45)30-20-28-16-9-10-17-29(28)21-43(30)37(46)33(24(3)4)40-38(47)48-22-26-13-7-6-8-14-26;2*1-21(2)28(29(44)30-38-27(48-39-30)19-23-9-6-10-24(17-23)33(34,35)36)37-26(43)20-42-31(45)25(18-22-7-4-3-5-8-22)41(32(42)46)12-11-40-13-15-47-16-14-40;1-22(2)29(30(41)31-36-35-28(45-31)20-25-11-7-8-23(3)18-25)34-27(40)21-39-32(42)26(19-24-9-5-4-6-10-24)38(33(39)43)13-12-37-14-16-44-17-15-37;1-15(2)21(23(37)24-32-20(40-33-24)13-16-8-7-11-18(12-16)27(28,29)30)31-19(36)14-35-25(38)22(34(3)26(35)39)17-9-5-4-6-10-17/h6-18,23-24,30,32-33H,19-22H2,1-5H3,(H,39,45)(H,40,47);2*3-10,17,21,25,28H,11-16,18-20H2,1-2H3,(H,37,43);4-11,18,22,26,29H,12-17,19-21H2,1-3H3,(H,34,40);4-12,15,21-22H,13-14H2,1-3H3,(H,31,36)/t30-,32-,33-;25-,28+;25-,28-;26-,29-;21-,22?/m01000/s1
InChIKeyHAWCXYKTEUDTEI-WHKUWIOBSA-N
MW3181.42 g/mol
LogP17.76
Rot. Bonds60

About benzyl N-[(2S)-3-methyl-1-[(3S)-3-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]carbamate;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-[(4R)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide

benzyl N-[(2S)-3-methyl-1-[(3S)-3-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]carbamate;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-[(4R)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide (PubChem CID 158424337) has the molecular formula C164H183F9N28O29 and a molecular weight of 3181.42 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-[(3S)-3-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]carbamate;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-[(4R)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-methyl-1-[(3S)-3-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]carbamate;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-[(4R)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide
PubChem CID158424337
Molecular FormulaC164H183F9N28O29
Molecular Weight3181.42 g/mol
Exact Mass3179.36
IUPAC Namebenzyl N-[(2S)-3-methyl-1-[(3S)-3-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]carbamate;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-[(4R)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide
SMILESCC(C)[C@H](NC(=O)CN1C(=O)C(c2ccccc2)N(C)C1=O)C(=O)c1noc(Cc2cccc(C(F)(F)F)c2)n1.CC(C)[C@H](NC(=O)CN1C(=O)[C@@H](Cc2ccccc2)N(CCN2CCOCC2)C1=O)C(=O)c1noc(Cc2cccc(C(F)(F)F)c2)n1.CC(C)[C@H](NC(=O)CN1C(=O)[C@H](Cc2ccccc2)N(CCN2CCOCC2)C1=O)C(=O)c1noc(Cc2cccc(C(F)(F)F)c2)n1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)CN3C(=O)[C@H](Cc4ccccc4)N(CCN4CCOCC4)C3=O)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)[C@@H]3Cc4ccccc4CN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)C(C)C)o2)c1
InChIInChI=1S/C38H43N5O6.2C33H37F3N6O6.C33H40N6O6.C27H26F3N5O5/c1-23(2)32(34(44)36-42-41-31(49-36)19-27-15-11-12-25(5)18-27)39-35(45)30-20-28-16-9-10-17-29(28)21-43(30)37(46)33(24(3)4)40-38(47)48-22-26-13-7-6-8-14-26;2*1-21(2)28(29(44)30-38-27(48-39-30)19-23-9-6-10-24(17-23)33(34,35)36)37-26(43)20-42-31(45)25(18-22-7-4-3-5-8-22)41(32(42)46)12-11-40-13-15-47-16-14-40;1-22(2)29(30(41)31-36-35-28(45-31)20-25-11-7-8-23(3)18-25)34-27(40)21-39-32(42)26(19-24-9-5-4-6-10-24)38(33(39)43)13-12-37-14-16-44-17-15-37;1-15(2)21(23(37)24-32-20(40-33-24)13-16-8-7-11-18(12-16)27(28,29)30)31-19(36)14-35-25(38)22(34(3)26(35)39)17-9-5-4-6-10-17/h6-18,23-24,30,32-33H,19-22H2,1-5H3,(H,39,45)(H,40,47);2*3-10,17,21,25,28H,11-16,18-20H2,1-2H3,(H,37,43);4-11,18,22,26,29H,12-17,19-21H2,1-3H3,(H,34,40);4-12,15,21-22H,13-14H2,1-3H3,(H,31,36)/t30-,32-,33-;25-,28+;25-,28-;26-,29-;21-,22?/m01000/s1
InChIKeyHAWCXYKTEUDTEI-WHKUWIOBSA-N
XLogP17.76
TPSA683.98 Ų
H-Bond Donors6
H-Bond Acceptors42
Rotatable Bonds60
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003181.42
LogP ≤ 517.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-3-methyl-1-[(3S)-3-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]carbamate;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-[(4R)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-methyl-1-[(3S)-3-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]carbamate;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-[(4R)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide?
The IUPAC name of benzyl N-[(2S)-3-methyl-1-[(3S)-3-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]carbamate;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-[(4R)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide (CID 158424337) is benzyl N-[(2S)-3-methyl-1-[(3S)-3-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]carbamate;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-[(4R)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide.
What is the SMILES notation for benzyl N-[(2S)-3-methyl-1-[(3S)-3-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]carbamate;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-[(4R)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide?
The canonical SMILES for benzyl N-[(2S)-3-methyl-1-[(3S)-3-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]carbamate;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-[(4R)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide is CC(C)[C@H](NC(=O)CN1C(=O)C(c2ccccc2)N(C)C1=O)C(=O)c1noc(Cc2cccc(C(F)(F)F)c2)n1.CC(C)[C@H](NC(=O)CN1C(=O)[C@@H](Cc2ccccc2)N(CCN2CCOCC2)C1=O)C(=O)c1noc(Cc2cccc(C(F)(F)F)c2)n1.CC(C)[C@H](NC(=O)CN1C(=O)[C@H](Cc2ccccc2)N(CCN2CCOCC2)C1=O)C(=O)c1noc(Cc2cccc(C(F)(F)F)c2)n1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)CN3C(=O)[C@H](Cc4ccccc4)N(CCN4CCOCC4)C3=O)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)[C@@H]3Cc4ccccc4CN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)C(C)C)o2)c1.
What is the InChIKey of benzyl N-[(2S)-3-methyl-1-[(3S)-3-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]carbamate;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-[(4R)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide?
The InChIKey is HAWCXYKTEUDTEI-WHKUWIOBSA-N. The full InChI is InChI=1S/C38H43N5O6.2C33H37F3N6O6.C33H40N6O6.C27H26F3N5O5/c1-23(2)32(34(44)36-42-41-31(49-36)19-27-15-11-12-25(5)18-27)39-35(45)30-20-28-16-9-10-17-29(28)21-43(30)37(46)33(24(3)4)40-38(47)48-22-26-13-7-6-8-14-26;2*1-21(2)28(29(44)30-38-27(48-39-30)19-23-9-6-10-24(17-23)33(34,35)36)37-26(43)20-42-31(45)25(18-22-7-4-3-5-8-22)41(32(42)46)12-11-40-13-15-47-16-14-40;1-22(2)29(30(41)31-36-35-28(45-31)20-25-11-7-8-23(3)18-25)34-27(40)21-39-32(42)26(19-24-9-5-4-6-10-24)38(33(39)43)13-12-37-14-16-44-17-15-37;1-15(2)21(23(37)24-32-20(40-33-24)13-16-8-7-11-18(12-16)27(28,29)30)31-19(36)14-35-25(38)22(34(3)26(35)39)17-9-5-4-6-10-17/h6-18,23-24,30,32-33H,19-22H2,1-5H3,(H,39,45)(H,40,47);2*3-10,17,21,25,28H,11-16,18-20H2,1-2H3,(H,37,43);4-11,18,22,26,29H,12-17,19-21H2,1-3H3,(H,34,40);4-12,15,21-22H,13-14H2,1-3H3,(H,31,36)/t30-,32-,33-;25-,28+;25-,28-;26-,29-;21-,22?/m01000/s1.
What are the key properties of benzyl N-[(2S)-3-methyl-1-[(3S)-3-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]carbamate;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-[(4R)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide?
benzyl N-[(2S)-3-methyl-1-[(3S)-3-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]carbamate;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-[(4R)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide has a molecular weight of 3181.42 g/mol, XLogP of 17.76, 60 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-methyl-1-[(3S)-3-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]carbamate;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4S)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-[(4R)-4-benzyl-3-(2-morpholin-4-ylethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]acetamide is sourced from PubChem (CID 158424337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).