4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide

C53H60N4O11 — CID 161171999

About 4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide

4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide (PubChem CID 161171999) has the molecular formula C53H60N4O11 and a molecular weight of 929.08 g/mol. Its IUPAC name is 4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide
• PubChem CID: 161171999
• Molecular Formula: C53H60N4O11
• Molecular Weight: 929.08 g/mol
• Exact Mass: 928.43
• IUPAC Name: 4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide
• SMILES: CNC(=O)[C@@](C)(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccc(C(C)O)cc2)cc1.CNC(=O)[C@@](C)(C(=O)COC1CCCCO1)N(C)C(=O)c1ccc(C#Cc2ccc(C(C)O)cc2)cc1
• InChI: InChI=1S/C29H34N2O6.C24H26N2O5/c1-20(32)23-14-10-21(11-15-23)8-9-22-12-16-24(17-13-22)27(34)31(4)29(2,28(35)30-3)25(33)19-37-26-7-5-6-18-36-26;1-16(28)19-11-7-17(8-12-19)5-6-18-9-13-20(14-10-18)22(30)26(4)24(2,21(29)15-27)23(31)25-3/h10-17,20,26,32H,5-7,18-19H2,1-4H3,(H,30,35);7-14,16,27-28H,15H2,1-4H3,(H,25,31)/t20?,26?,29-;16?,24-/m11/s1
• InChIKey: URHPCNZFNOITHQ-QVCXXOMDSA-N
• XLogP: 4.11
• TPSA: 212.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.08
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide?

The IUPAC name of 4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide (CID 161171999) is 4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide.

What is the SMILES notation for 4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide?

The canonical SMILES for 4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide is CNC(=O)[C@@](C)(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccc(C(C)O)cc2)cc1.CNC(=O)[C@@](C)(C(=O)COC1CCCCO1)N(C)C(=O)c1ccc(C#Cc2ccc(C(C)O)cc2)cc1.

What is the InChIKey of 4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide?

The InChIKey is URHPCNZFNOITHQ-QVCXXOMDSA-N. The full InChI is InChI=1S/C29H34N2O6.C24H26N2O5/c1-20(32)23-14-10-21(11-15-23)8-9-22-12-16-24(17-13-22)27(34)31(4)29(2,28(35)30-3)25(33)19-37-26-7-5-6-18-36-26;1-16(28)19-11-7-17(8-12-19)5-6-18-9-13-20(14-10-18)22(30)26(4)24(2,21(29)15-27)23(31)25-3/h10-17,20,26,32H,5-7,18-19H2,1-4H3,(H,30,35);7-14,16,27-28H,15H2,1-4H3,(H,25,31)/t20?,26?,29-;16?,24-/m11/s1.

What are the key properties of 4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide?

4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide has a molecular weight of 929.08 g/mol, XLogP of 4.11, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide is sourced from PubChem (CID 161171999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).