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

C45H38N4O9 — CID 159100518

IUPAC4-[[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
SMILESCc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(CC#N)CC(=O)c4ccc(CC(=O)/C=C/c5ccccc5)cc4)cc3)c(C)c2O)ccc(C(=O)O)c1O
InChIInChI=1S/C45H38N4O9/c1-26-37(20-18-35(40(26)52)44(56)49-38-21-19-36(45(57)58)41(53)27(38)2)48-42(54)31-13-15-33(16-14-31)47-43(55)32(22-23-46)25-39(51)30-11-8-29(9-12-30)24-34(50)17-10-28-6-4-3-5-7-28/h3-21,32,52-53H,22,24-25H2,1-2H3,(H,47,55)(H,48,54)(H,49,56)(H,57,58)/b17-10+
InChIKeyQSKZJEORRNAUJB-LICLKQGHSA-N
MW778.82 g/mol
LogP7.48
Rot. Bonds15

About 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

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 (PubChem CID 159100518) has the molecular formula C45H38N4O9 and a molecular weight of 778.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID159100518
Molecular FormulaC45H38N4O9
Molecular Weight778.82 g/mol
Exact Mass778.26
IUPAC Name4-[[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
SMILESCc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(CC#N)CC(=O)c4ccc(CC(=O)/C=C/c5ccccc5)cc4)cc3)c(C)c2O)ccc(C(=O)O)c1O
InChIInChI=1S/C45H38N4O9/c1-26-37(20-18-35(40(26)52)44(56)49-38-21-19-36(45(57)58)41(53)27(38)2)48-42(54)31-13-15-33(16-14-31)47-43(55)32(22-23-46)25-39(51)30-11-8-29(9-12-30)24-34(50)17-10-28-6-4-3-5-7-28/h3-21,32,52-53H,22,24-25H2,1-2H3,(H,47,55)(H,48,54)(H,49,56)(H,57,58)/b17-10+
InChIKeyQSKZJEORRNAUJB-LICLKQGHSA-N
XLogP7.48
TPSA222.99 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.82
LogP ≤ 57.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(CC#N)CC(=O)c4ccc(CC(=O)/C=C/c5ccccc5)cc4)cc3)c(C)c2O)ccc(C(=O)O)c1O.
What is the InChIKey of 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?
The InChIKey is QSKZJEORRNAUJB-LICLKQGHSA-N. The full InChI is InChI=1S/C45H38N4O9/c1-26-37(20-18-35(40(26)52)44(56)49-38-21-19-36(45(57)58)41(53)27(38)2)48-42(54)31-13-15-33(16-14-31)47-43(55)32(22-23-46)25-39(51)30-11-8-29(9-12-30)24-34(50)17-10-28-6-4-3-5-7-28/h3-21,32,52-53H,22,24-25H2,1-2H3,(H,47,55)(H,48,54)(H,49,56)(H,57,58)/b17-10+.
What are the key properties of 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?
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 has a molecular weight of 778.82 g/mol, XLogP of 7.48, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159100518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).