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

C42H36ClN5O7 — CID 159855921

IUPAC4-[[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
SMILESCc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(CC#N)CC(=O)c4ccc(CC(=O)c5ccc(Cl)nc5)cc4)cc3)c(C)c2O)c(C)c1O
InChIInChI=1S/C42H36ClN5O7/c1-23-4-15-33(24(2)38(23)51)48-42(55)32-14-16-34(25(3)39(32)52)47-40(53)28-9-12-31(13-10-28)46-41(54)29(18-19-44)21-36(50)27-7-5-26(6-8-27)20-35(49)30-11-17-37(43)45-22-30/h4-17,22,29,51-52H,18,20-21H2,1-3H3,(H,46,54)(H,47,53)(H,48,55)
InChIKeyCGSUCVHEEVFSMQ-UHFFFAOYSA-N
MW758.23 g/mol
LogP7.74
Rot. Bonds13

About 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

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 (PubChem CID 159855921) has the molecular formula C42H36ClN5O7 and a molecular weight of 758.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID159855921
Molecular FormulaC42H36ClN5O7
Molecular Weight758.23 g/mol
Exact Mass757.23
IUPAC Name4-[[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
SMILESCc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(CC#N)CC(=O)c4ccc(CC(=O)c5ccc(Cl)nc5)cc4)cc3)c(C)c2O)c(C)c1O
InChIInChI=1S/C42H36ClN5O7/c1-23-4-15-33(24(2)38(23)51)48-42(55)32-14-16-34(25(3)39(32)52)47-40(53)28-9-12-31(13-10-28)46-41(54)29(18-19-44)21-36(50)27-7-5-26(6-8-27)20-35(49)30-11-17-37(43)45-22-30/h4-17,22,29,51-52H,18,20-21H2,1-3H3,(H,46,54)(H,47,53)(H,48,55)
InChIKeyCGSUCVHEEVFSMQ-UHFFFAOYSA-N
XLogP7.74
TPSA198.58 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.23
LogP ≤ 57.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(CC#N)CC(=O)c4ccc(CC(=O)c5ccc(Cl)nc5)cc4)cc3)c(C)c2O)c(C)c1O.
What is the InChIKey of 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?
The InChIKey is CGSUCVHEEVFSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36ClN5O7/c1-23-4-15-33(24(2)38(23)51)48-42(55)32-14-16-34(25(3)39(32)52)47-40(53)28-9-12-31(13-10-28)46-41(54)29(18-19-44)21-36(50)27-7-5-26(6-8-27)20-35(49)30-11-17-37(43)45-22-30/h4-17,22,29,51-52H,18,20-21H2,1-3H3,(H,46,54)(H,47,53)(H,48,55).
What are the key properties of 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?
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 has a molecular weight of 758.23 g/mol, XLogP of 7.74, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159855921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).