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

C47H42N4O11 — CID 158206499

About 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

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 (PubChem CID 158206499) has the molecular formula C47H42N4O11 and a molecular weight of 838.87 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158206499
• Molecular Formula: C47H42N4O11
• Molecular Weight: 838.87 g/mol
• Exact Mass: 838.29
• IUPAC Name: 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
• SMILES: COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CC#N)CC(=O)c4ccc(CC(=O)/C=C(\C)c5ccc(O)cc5)cc4)cc3)c(OC)c2O)ccc(C(C)=O)c1O
• InChI: InChI=1S/C47H42N4O11/c1-26(29-11-15-34(53)16-12-29)23-35(54)24-28-5-7-30(8-6-28)40(55)25-32(21-22-48)46(59)49-33-13-9-31(10-14-33)45(58)50-38-20-18-37(42(57)44(38)62-4)47(60)51-39-19-17-36(27(2)52)41(56)43(39)61-3/h5-20,23,32,53,56-57H,21,24-25H2,1-4H3,(H,49,59)(H,50,58)(H,51,60)/b26-23+/t32-/m1/s1
• InChIKey: WHLJDGOIEKKBQT-FNLIXBFVSA-N
• XLogP: 7.48
• TPSA: 241.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	838.87
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CC#N)CC(=O)c4ccc(CC(=O)/C=C(\C)c5ccc(O)cc5)cc4)cc3)c(OC)c2O)ccc(C(C)=O)c1O.

What is the InChIKey of 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?

The InChIKey is WHLJDGOIEKKBQT-FNLIXBFVSA-N. The full InChI is InChI=1S/C47H42N4O11/c1-26(29-11-15-34(53)16-12-29)23-35(54)24-28-5-7-30(8-6-28)40(55)25-32(21-22-48)46(59)49-33-13-9-31(10-14-33)45(58)50-38-20-18-37(42(57)44(38)62-4)47(60)51-39-19-17-36(27(2)52)41(56)43(39)61-3/h5-20,23,32,53,56-57H,21,24-25H2,1-4H3,(H,49,59)(H,50,58)(H,51,60)/b26-23+/t32-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 838.87 g/mol, XLogP of 7.48, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158206499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).