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

C48H45N5O9 — CID 159347288

About 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

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 (PubChem CID 159347288) has the molecular formula C48H45N5O9 and a molecular weight of 835.91 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159347288
• Molecular Formula: C48H45N5O9
• Molecular Weight: 835.91 g/mol
• Exact Mass: 835.32
• IUPAC Name: 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
• SMILES: CC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(CC#N)CC(=O)c4ccc(CC(=O)c5ccc(N6CCOCC6)cc5)cc4)cc3)c(C)c2O)c(C)c1O
• InChI: InChI=1S/C48H45N5O9/c1-28-41(18-16-38(30(3)54)44(28)57)52-48(61)39-17-19-40(29(2)45(39)58)51-46(59)34-8-12-36(13-9-34)50-47(60)35(20-21-49)27-43(56)32-6-4-31(5-7-32)26-42(55)33-10-14-37(15-11-33)53-22-24-62-25-23-53/h4-19,35,57-58H,20,22-27H2,1-3H3,(H,50,60)(H,51,59)(H,52,61)
• InChIKey: OLQSTLVSOKJIET-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 215.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.91
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(CC#N)CC(=O)c4ccc(CC(=O)c5ccc(N6CCOCC6)cc5)cc4)cc3)c(C)c2O)c(C)c1O.

What is the InChIKey of 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?

The InChIKey is OLQSTLVSOKJIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45N5O9/c1-28-41(18-16-38(30(3)54)44(28)57)52-48(61)39-17-19-40(29(2)45(39)58)51-46(59)34-8-12-36(13-9-34)50-47(60)35(20-21-49)27-43(56)32-6-4-31(5-7-32)26-42(55)33-10-14-37(15-11-33)53-22-24-62-25-23-53/h4-19,35,57-58H,20,22-27H2,1-3H3,(H,50,60)(H,51,59)(H,52,61).

What are the key properties of 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?

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 has a molecular weight of 835.91 g/mol, XLogP of 7.43, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159347288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).