4-[[4-[[2-(cyanomethyl)-4-[4-(2-cycloheptyl-2-oxoethyl)phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-3-phenylpropyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-[2-(4-phenylphenyl)ethyl]phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide

C179H167FN16O28S — CID 158791423

IUPAC4-[[4-[[2-(cyanomethyl)-4-[4-(2-cycloheptyl-2-oxoethyl)phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-3-phenylpropyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-[2-(4-phenylphenyl)ethyl]phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide
SMILESCc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(CC#N)CC(=O)c4ccc(CC(=O)C5CCCCCC5)cc4)cc3)c(C)c2O)c(C)c1O.Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(CC#N)CC(=O)c4ccc(CC(=O)Cc5ccccc5)cc4)cc3)c(C)c2O)c(C)c1O.Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(CC#N)CC(=O)c4ccc(CCc5ccc(-c6ccccc6)cc5)cc4)cc3)c(C)c2O)c(C)c1O.Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(CC#N)CC(=O)c4ccc(CS(=O)(=O)c5ccc(F)cc5)cc4)cc3)c(C)c2O)c(C)c1O
InChIInChI=1S/C49H44N4O6.C44H40N4O7.C44H46N4O7.C42H37FN4O8S/c1-30-9-25-42(31(2)45(30)55)53-49(59)41-24-26-43(32(3)46(41)56)52-47(57)38-20-22-40(23-21-38)51-48(58)39(27-28-50)29-44(54)37-18-14-34(15-19-37)11-10-33-12-16-36(17-13-33)35-7-5-4-6-8-35;1-26-9-19-37(27(2)40(26)51)48-44(55)36-18-20-38(28(3)41(36)52)47-42(53)32-14-16-34(17-15-32)46-43(54)33(21-22-45)25-39(50)31-12-10-30(11-13-31)24-35(49)23-29-7-5-4-6-8-29;1-26-10-20-36(27(2)40(26)51)48-44(55)35-19-21-37(28(3)41(35)52)47-42(53)32-15-17-34(18-16-32)46-43(54)33(22-23-45)25-39(50)31-13-11-29(12-14-31)24-38(49)30-8-6-4-5-7-9-30;1-24-4-18-35(25(2)38(24)49)47-42(53)34-17-19-36(26(3)39(34)50)46-40(51)29-9-13-32(14-10-29)45-41(52)30(20-21-44)22-37(48)28-7-5-27(6-8-28)23-56(54,55)33-15-11-31(43)12-16-33/h4-9,12-26,39,55-56H,10-11,27,29H2,1-3H3,(H,51,58)(H,52,57)(H,53,59);4-20,33,51-52H,21,23-25H2,1-3H3,(H,46,54)(H,47,53)(H,48,55);10-21,30,33,51-52H,4-9,22,24-25H2,1-3H3,(H,46,54)(H,47,53)(H,48,55);4-19,30,49-50H,20,22-23H2,1-3H3,(H,45,52)(H,46,51)(H,47,53)
InChIKeyISIBBBFXLBVBKC-UHFFFAOYSA-N
MW3041.45 g/mol
LogP33.08
Rot. Bonds54

About 4-[[4-[[2-(cyanomethyl)-4-[4-(2-cycloheptyl-2-oxoethyl)phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-3-phenylpropyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-[2-(4-phenylphenyl)ethyl]phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide

4-[[4-[[2-(cyanomethyl)-4-[4-(2-cycloheptyl-2-oxoethyl)phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-3-phenylpropyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-[2-(4-phenylphenyl)ethyl]phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide (PubChem CID 158791423) has the molecular formula C179H167FN16O28S and a molecular weight of 3041.45 g/mol. Its IUPAC name is 4-[[4-[[2-(cyanomethyl)-4-[4-(2-cycloheptyl-2-oxoethyl)phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-3-phenylpropyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-[2-(4-phenylphenyl)ethyl]phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide.

Molecular Properties

Compound Name4-[[4-[[2-(cyanomethyl)-4-[4-(2-cycloheptyl-2-oxoethyl)phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-3-phenylpropyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-[2-(4-phenylphenyl)ethyl]phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide
PubChem CID158791423
Molecular FormulaC179H167FN16O28S
Molecular Weight3041.45 g/mol
Exact Mass3039.18
IUPAC Name4-[[4-[[2-(cyanomethyl)-4-[4-(2-cycloheptyl-2-oxoethyl)phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-3-phenylpropyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-[2-(4-phenylphenyl)ethyl]phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide
SMILESCc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(CC#N)CC(=O)c4ccc(CC(=O)C5CCCCCC5)cc4)cc3)c(C)c2O)c(C)c1O.Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(CC#N)CC(=O)c4ccc(CC(=O)Cc5ccccc5)cc4)cc3)c(C)c2O)c(C)c1O.Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(CC#N)CC(=O)c4ccc(CCc5ccc(-c6ccccc6)cc5)cc4)cc3)c(C)c2O)c(C)c1O.Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(CC#N)CC(=O)c4ccc(CS(=O)(=O)c5ccc(F)cc5)cc4)cc3)c(C)c2O)c(C)c1O
InChIInChI=1S/C49H44N4O6.C44H40N4O7.C44H46N4O7.C42H37FN4O8S/c1-30-9-25-42(31(2)45(30)55)53-49(59)41-24-26-43(32(3)46(41)56)52-47(57)38-20-22-40(23-21-38)51-48(58)39(27-28-50)29-44(54)37-18-14-34(15-19-37)11-10-33-12-16-36(17-13-33)35-7-5-4-6-8-35;1-26-9-19-37(27(2)40(26)51)48-44(55)36-18-20-38(28(3)41(36)52)47-42(53)32-14-16-34(17-15-32)46-43(54)33(21-22-45)25-39(50)31-12-10-30(11-13-31)24-35(49)23-29-7-5-4-6-8-29;1-26-10-20-36(27(2)40(26)51)48-44(55)35-19-21-37(28(3)41(35)52)47-42(53)32-15-17-34(18-16-32)46-43(54)33(22-23-45)25-39(50)31-13-11-29(12-14-31)24-38(49)30-8-6-4-5-7-9-30;1-24-4-18-35(25(2)38(24)49)47-42(53)34-17-19-36(26(3)39(34)50)46-40(51)29-9-13-32(14-10-29)45-41(52)30(20-21-44)22-37(48)28-7-5-27(6-8-28)23-56(54,55)33-15-11-31(43)12-16-33/h4-9,12-26,39,55-56H,10-11,27,29H2,1-3H3,(H,51,58)(H,52,57)(H,53,59);4-20,33,51-52H,21,23-25H2,1-3H3,(H,46,54)(H,47,53)(H,48,55);10-21,30,33,51-52H,4-9,22,24-25H2,1-3H3,(H,46,54)(H,47,53)(H,48,55);4-19,30,49-50H,20,22-23H2,1-3H3,(H,45,52)(H,46,51)(H,47,53)
InChIKeyISIBBBFXLBVBKC-UHFFFAOYSA-N
XLogP33.08
TPSA742.76 Ų
H-Bond Donors20
H-Bond Acceptors32
Rotatable Bonds54
Heavy Atoms225
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003041.45
LogP ≤ 533.08
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1032

Analyze 4-[[4-[[2-(cyanomethyl)-4-[4-(2-cycloheptyl-2-oxoethyl)phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-3-phenylpropyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-[2-(4-phenylphenyl)ethyl]phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide with MolForge

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Related Compounds

4-[[4-[[2-(cyanomethyl)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide
CID 159457273
4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-2-pyrimidin-5-ylethyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide
CID 160512856
4-[[4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-[(E)-2-oxo-4-phenylbut-3-enyl]phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid
CID 159100518
4-[[4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-2-pyridin-3-ylethyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid
CID 157497998
4-[[4-[[4-[[4-[4-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid
CID 158924942
N-(4-acetyl-3-hydroxy-2-methylphenyl)-4-[[4-[[2-(cyanomethyl)-4-[4-[2-(4-morpholin-4-ylphenyl)-2-oxoethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzamide
CID 159347288
N-(4-acetyl-3-hydroxy-2-methoxyphenyl)-4-[[4-[[(2R)-2-(cyanomethyl)-4-[4-[(Z)-3-fluoro-2-oxo-4-phenylbut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzamide
CID 158206498
4-[4-[4-[(4-fluorobenzoyl)amino]phenyl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314286
4-[[4-[[4-[[(2R)-4-[4-[(E)-4-(1,3-benzodioxol-5-yl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
CID 159164904
4-[[4-[[2-(cyanomethyl)-4-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-4-methylphenyl)benzamide
CID 158857717
1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-3-(2-methylphenyl)urea
CID 158960493
4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid;2-hydroxy-4-[[2-hydroxy-4-[[4-[[(2S)-1-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]benzoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]-3-methylbenzoyl]amino]-3-methylbenzoic acid
CID 161473902

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-(cyanomethyl)-4-[4-(2-cycloheptyl-2-oxoethyl)phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-3-phenylpropyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-[2-(4-phenylphenyl)ethyl]phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide?
The IUPAC name of 4-[[4-[[2-(cyanomethyl)-4-[4-(2-cycloheptyl-2-oxoethyl)phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-3-phenylpropyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-[2-(4-phenylphenyl)ethyl]phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide (CID 158791423) is 4-[[4-[[2-(cyanomethyl)-4-[4-(2-cycloheptyl-2-oxoethyl)phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-3-phenylpropyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-[2-(4-phenylphenyl)ethyl]phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide.
What is the SMILES notation for 4-[[4-[[2-(cyanomethyl)-4-[4-(2-cycloheptyl-2-oxoethyl)phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-3-phenylpropyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-[2-(4-phenylphenyl)ethyl]phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide?
The canonical SMILES for 4-[[4-[[2-(cyanomethyl)-4-[4-(2-cycloheptyl-2-oxoethyl)phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-3-phenylpropyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-[2-(4-phenylphenyl)ethyl]phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide is Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(CC#N)CC(=O)c4ccc(CC(=O)C5CCCCCC5)cc4)cc3)c(C)c2O)c(C)c1O.Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(CC#N)CC(=O)c4ccc(CC(=O)Cc5ccccc5)cc4)cc3)c(C)c2O)c(C)c1O.Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(CC#N)CC(=O)c4ccc(CCc5ccc(-c6ccccc6)cc5)cc4)cc3)c(C)c2O)c(C)c1O.Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(CC#N)CC(=O)c4ccc(CS(=O)(=O)c5ccc(F)cc5)cc4)cc3)c(C)c2O)c(C)c1O.
What is the InChIKey of 4-[[4-[[2-(cyanomethyl)-4-[4-(2-cycloheptyl-2-oxoethyl)phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-3-phenylpropyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-[2-(4-phenylphenyl)ethyl]phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide?
The InChIKey is ISIBBBFXLBVBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44N4O6.C44H40N4O7.C44H46N4O7.C42H37FN4O8S/c1-30-9-25-42(31(2)45(30)55)53-49(59)41-24-26-43(32(3)46(41)56)52-47(57)38-20-22-40(23-21-38)51-48(58)39(27-28-50)29-44(54)37-18-14-34(15-19-37)11-10-33-12-16-36(17-13-33)35-7-5-4-6-8-35;1-26-9-19-37(27(2)40(26)51)48-44(55)36-18-20-38(28(3)41(36)52)47-42(53)32-14-16-34(17-15-32)46-43(54)33(21-22-45)25-39(50)31-12-10-30(11-13-31)24-35(49)23-29-7-5-4-6-8-29;1-26-10-20-36(27(2)40(26)51)48-44(55)35-19-21-37(28(3)41(35)52)47-42(53)32-15-17-34(18-16-32)46-43(54)33(22-23-45)25-39(50)31-13-11-29(12-14-31)24-38(49)30-8-6-4-5-7-9-30;1-24-4-18-35(25(2)38(24)49)47-42(53)34-17-19-36(26(3)39(34)50)46-40(51)29-9-13-32(14-10-29)45-41(52)30(20-21-44)22-37(48)28-7-5-27(6-8-28)23-56(54,55)33-15-11-31(43)12-16-33/h4-9,12-26,39,55-56H,10-11,27,29H2,1-3H3,(H,51,58)(H,52,57)(H,53,59);4-20,33,51-52H,21,23-25H2,1-3H3,(H,46,54)(H,47,53)(H,48,55);10-21,30,33,51-52H,4-9,22,24-25H2,1-3H3,(H,46,54)(H,47,53)(H,48,55);4-19,30,49-50H,20,22-23H2,1-3H3,(H,45,52)(H,46,51)(H,47,53).
What are the key properties of 4-[[4-[[2-(cyanomethyl)-4-[4-(2-cycloheptyl-2-oxoethyl)phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-3-phenylpropyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-[2-(4-phenylphenyl)ethyl]phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide?
4-[[4-[[2-(cyanomethyl)-4-[4-(2-cycloheptyl-2-oxoethyl)phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-3-phenylpropyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-[2-(4-phenylphenyl)ethyl]phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide has a molecular weight of 3041.45 g/mol, XLogP of 33.08, 54 rotatable bonds, 20 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[2-(cyanomethyl)-4-[4-(2-cycloheptyl-2-oxoethyl)phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-3-phenylpropyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide;4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-[2-(4-phenylphenyl)ethyl]phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide is sourced from PubChem (CID 158791423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).