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

C42H35N5O9 — CID 157497998

IUPAC4-[[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
SMILESCc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(CC#N)CC(=O)c4ccc(CC(=O)c5cccnc5)cc4)cc3)c(C)c2O)ccc(C(=O)O)c1O
InChIInChI=1S/C42H35N5O9/c1-23-33(15-13-31(37(23)50)41(54)47-34-16-14-32(42(55)56)38(51)24(34)2)46-39(52)27-9-11-30(12-10-27)45-40(53)28(17-18-43)21-36(49)26-7-5-25(6-8-26)20-35(48)29-4-3-19-44-22-29/h3-16,19,22,28,50-51H,17,20-21H2,1-2H3,(H,45,53)(H,46,52)(H,47,54)(H,55,56)
InChIKeyGBFISCFDLWSPCT-UHFFFAOYSA-N
MW753.77 g/mol
LogP6.48
Rot. Bonds14

About 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

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 (PubChem CID 157497998) has the molecular formula C42H35N5O9 and a molecular weight of 753.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID157497998
Molecular FormulaC42H35N5O9
Molecular Weight753.77 g/mol
Exact Mass753.24
IUPAC Name4-[[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
SMILESCc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(CC#N)CC(=O)c4ccc(CC(=O)c5cccnc5)cc4)cc3)c(C)c2O)ccc(C(=O)O)c1O
InChIInChI=1S/C42H35N5O9/c1-23-33(15-13-31(37(23)50)41(54)47-34-16-14-32(42(55)56)38(51)24(34)2)46-39(52)27-9-11-30(12-10-27)45-40(53)28(17-18-43)21-36(49)26-7-5-25(6-8-26)20-35(48)29-4-3-19-44-22-29/h3-16,19,22,28,50-51H,17,20-21H2,1-2H3,(H,45,53)(H,46,52)(H,47,54)(H,55,56)
InChIKeyGBFISCFDLWSPCT-UHFFFAOYSA-N
XLogP6.48
TPSA235.88 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.77
LogP ≤ 56.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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-[4-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide
CID 159855921
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
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
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-2,4-dimethylphenyl)benzamide
CID 157076577
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-[[2-(cyanomethyl)-4-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide
CID 157076580
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
N-(4-acetyl-3-hydroxy-2-methoxyphenyl)-4-[[4-[[(2R)-2-(cyanomethyl)-4-[4-[(E)-4-(4-hydroxyphenyl)-2-oxopent-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzamide
CID 158206499
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(CC#N)CC(=O)c4ccc(CC(=O)c5cccnc5)cc4)cc3)c(C)c2O)ccc(C(=O)O)c1O.
What is the InChIKey of 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?
The InChIKey is GBFISCFDLWSPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35N5O9/c1-23-33(15-13-31(37(23)50)41(54)47-34-16-14-32(42(55)56)38(51)24(34)2)46-39(52)27-9-11-30(12-10-27)45-40(53)28(17-18-43)21-36(49)26-7-5-25(6-8-26)20-35(48)29-4-3-19-44-22-29/h3-16,19,22,28,50-51H,17,20-21H2,1-2H3,(H,45,53)(H,46,52)(H,47,54)(H,55,56).
What are the key properties of 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?
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 has a molecular weight of 753.77 g/mol, XLogP of 6.48, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157497998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).