2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-N-[4-[[3-hydroxy-2-propan-2-yloxy-4-(pyridin-4-ylcarbamoyl)phenyl]carbamoyl]phenyl]butanediamide

C41H36N8O8 — CID 146663125

IUPAC2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-N-[4-[[3-hydroxy-2-propan-2-yloxy-4-(pyridin-4-ylcarbamoyl)phenyl]carbamoyl]phenyl]butanediamide
SMILESCC(C)Oc1c(NC(=O)c2ccc(NC(=O)C(CC(N)=O)NC(=O)c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)cc2)ccc(C(=O)Nc2ccncc2)c1O
InChIInChI=1S/C41H36N8O8/c1-23(2)57-36-32(16-15-31(35(36)51)40(55)46-30-17-19-44-20-18-30)48-38(53)26-9-13-29(14-10-26)47-41(56)33(21-34(43)50)49-39(54)27-7-11-28(12-8-27)45-37(52)25-5-3-24(22-42)4-6-25/h3-20,23,33,51H,21H2,1-2H3,(H2,43,50)(H,45,52)(H,47,56)(H,48,53)(H,49,54)(H,44,46,55)
InChIKeyBWAHHVGIAMDPKL-UHFFFAOYSA-N
MW768.79 g/mol
LogP4.82
Rot. Bonds14

About 2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-N-[4-[[3-hydroxy-2-propan-2-yloxy-4-(pyridin-4-ylcarbamoyl)phenyl]carbamoyl]phenyl]butanediamide

2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-N-[4-[[3-hydroxy-2-propan-2-yloxy-4-(pyridin-4-ylcarbamoyl)phenyl]carbamoyl]phenyl]butanediamide (PubChem CID 146663125) has the molecular formula C41H36N8O8 and a molecular weight of 768.79 g/mol. Its IUPAC name is 2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-N-[4-[[3-hydroxy-2-propan-2-yloxy-4-(pyridin-4-ylcarbamoyl)phenyl]carbamoyl]phenyl]butanediamide.

Molecular Properties

Compound Name2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-N-[4-[[3-hydroxy-2-propan-2-yloxy-4-(pyridin-4-ylcarbamoyl)phenyl]carbamoyl]phenyl]butanediamide
PubChem CID146663125
Molecular FormulaC41H36N8O8
Molecular Weight768.79 g/mol
Exact Mass768.27
IUPAC Name2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-N-[4-[[3-hydroxy-2-propan-2-yloxy-4-(pyridin-4-ylcarbamoyl)phenyl]carbamoyl]phenyl]butanediamide
SMILESCC(C)Oc1c(NC(=O)c2ccc(NC(=O)C(CC(N)=O)NC(=O)c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)cc2)ccc(C(=O)Nc2ccncc2)c1O
InChIInChI=1S/C41H36N8O8/c1-23(2)57-36-32(16-15-31(35(36)51)40(55)46-30-17-19-44-20-18-30)48-38(53)26-9-13-29(14-10-26)47-41(56)33(21-34(43)50)49-39(54)27-7-11-28(12-8-27)45-37(52)25-5-3-24(22-42)4-6-25/h3-20,23,33,51H,21H2,1-2H3,(H2,43,50)(H,45,52)(H,47,56)(H,48,53)(H,49,54)(H,44,46,55)
InChIKeyBWAHHVGIAMDPKL-UHFFFAOYSA-N
XLogP4.82
TPSA254.73 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.79
LogP ≤ 54.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-N-[4-[[3-hydroxy-2-propan-2-yloxy-4-(pyridin-4-ylcarbamoyl)phenyl]carbamoyl]phenyl]butanediamide with MolForge

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Related Compounds

4-[[4-[[4-[[(2S)-4-amino-2-[[4-[[(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
CID 146663107
4-[[4-[[4-[[(2S)-4-amino-2-[[4-[[(E)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
CID 146663113
4-[[4-[[4-[[4-amino-4-oxo-2-[[4-(2-phenoxypropanoylamino)benzoyl]amino]butanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
CID 146663112
4-[[4-[[4-[[(2S)-4-amino-2-[[4-[2-[(4-cyanobenzoyl)amino]ethyl]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid
CID 154931792
4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(6-cyanopyridine-3-carbonyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid
CID 154931786
4-[[4-[[4-[[2-[(4-amino-2-hydroxy-3-propan-2-yloxybenzoyl)amino]-4-benzamido-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
CID 175004756
4-[[4-[[5-[[2-[[5-[(4-cyanobenzoyl)amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
CID 139555497
4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[2-(4-cyanophenoxy)propanoylamino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-propan-2-yloxyphenyl]-2-oxoethyl]benzoic acid
CID 161304298
4-[[4-[[4-[[(2S)-2-[[4-[2-(4-cyanophenyl)ethynyl]benzoyl]amino]-3-[3-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
CID 170368883
4-acetamido-N-[4-amino-1,4-dioxo-1-[2-(pyridine-4-carbonyl)hydrazinyl]butan-2-yl]benzamide
CID 10431799
4-[[4-[[4-[[(2S)-3-cyano-2-[[4-[(3-phenylbenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
CID 78323792
4-[[4-[[4-[[4-amino-2-[(4-formamidobenzoyl)amino]-3-hydroxy-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoic acid;4-(2-aminopropyl)phenol
CID 169236604

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-N-[4-[[3-hydroxy-2-propan-2-yloxy-4-(pyridin-4-ylcarbamoyl)phenyl]carbamoyl]phenyl]butanediamide?
The IUPAC name of 2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-N-[4-[[3-hydroxy-2-propan-2-yloxy-4-(pyridin-4-ylcarbamoyl)phenyl]carbamoyl]phenyl]butanediamide (CID 146663125) is 2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-N-[4-[[3-hydroxy-2-propan-2-yloxy-4-(pyridin-4-ylcarbamoyl)phenyl]carbamoyl]phenyl]butanediamide.
What is the SMILES notation for 2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-N-[4-[[3-hydroxy-2-propan-2-yloxy-4-(pyridin-4-ylcarbamoyl)phenyl]carbamoyl]phenyl]butanediamide?
The canonical SMILES for 2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-N-[4-[[3-hydroxy-2-propan-2-yloxy-4-(pyridin-4-ylcarbamoyl)phenyl]carbamoyl]phenyl]butanediamide is CC(C)Oc1c(NC(=O)c2ccc(NC(=O)C(CC(N)=O)NC(=O)c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)cc2)ccc(C(=O)Nc2ccncc2)c1O.
What is the InChIKey of 2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-N-[4-[[3-hydroxy-2-propan-2-yloxy-4-(pyridin-4-ylcarbamoyl)phenyl]carbamoyl]phenyl]butanediamide?
The InChIKey is BWAHHVGIAMDPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N8O8/c1-23(2)57-36-32(16-15-31(35(36)51)40(55)46-30-17-19-44-20-18-30)48-38(53)26-9-13-29(14-10-26)47-41(56)33(21-34(43)50)49-39(54)27-7-11-28(12-8-27)45-37(52)25-5-3-24(22-42)4-6-25/h3-20,23,33,51H,21H2,1-2H3,(H2,43,50)(H,45,52)(H,47,56)(H,48,53)(H,49,54)(H,44,46,55).
What are the key properties of 2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-N-[4-[[3-hydroxy-2-propan-2-yloxy-4-(pyridin-4-ylcarbamoyl)phenyl]carbamoyl]phenyl]butanediamide?
2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-N-[4-[[3-hydroxy-2-propan-2-yloxy-4-(pyridin-4-ylcarbamoyl)phenyl]carbamoyl]phenyl]butanediamide has a molecular weight of 768.79 g/mol, XLogP of 4.82, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-N-[4-[[3-hydroxy-2-propan-2-yloxy-4-(pyridin-4-ylcarbamoyl)phenyl]carbamoyl]phenyl]butanediamide is sourced from PubChem (CID 146663125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).