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

C33H42I2N4O9 — CID 159957020

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

N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-iodo-N-methylbenzamide;4-iodo-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide (PubChem CID 159957020) has the molecular formula C33H42I2N4O9 and a molecular weight of 892.53 g/mol. Its IUPAC name is N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-iodo-N-methylbenzamide;4-iodo-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-iodo-N-methylbenzamide;4-iodo-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide
• PubChem CID: 159957020
• Molecular Formula: C33H42I2N4O9
• Molecular Weight: 892.53 g/mol
• Exact Mass: 892.10
• IUPAC Name: N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-iodo-N-methylbenzamide;4-iodo-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(I)cc1.CNC(=O)[C@@](C)(C(=O)COC1CCCCO1)N(C)C(=O)c1ccc(I)cc1
• InChI: InChI=1S/C19H25IN2O5.C14H17IN2O4/c1-19(18(25)21-2,15(23)12-27-16-6-4-5-11-26-16)22(3)17(24)13-7-9-14(20)10-8-13;1-14(11(19)8-18,13(21)16-2)17(3)12(20)9-4-6-10(15)7-5-9/h7-10,16H,4-6,11-12H2,1-3H3,(H,21,25);4-7,18H,8H2,1-3H3,(H,16,21)/t16?,19-;14-/m11/s1
• InChIKey: OCVPLPIYCBNALO-RMQOXUFWSA-N
• XLogP: 2.41
• TPSA: 171.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	892.53
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-iodo-N-methylbenzamide;4-iodo-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide (CID 159957020) is N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-iodo-N-methylbenzamide;4-iodo-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide.

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

The canonical SMILES for N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-iodo-N-methylbenzamide;4-iodo-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(I)cc1.CNC(=O)[C@@](C)(C(=O)COC1CCCCO1)N(C)C(=O)c1ccc(I)cc1.

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

The InChIKey is OCVPLPIYCBNALO-RMQOXUFWSA-N. The full InChI is InChI=1S/C19H25IN2O5.C14H17IN2O4/c1-19(18(25)21-2,15(23)12-27-16-6-4-5-11-26-16)22(3)17(24)13-7-9-14(20)10-8-13;1-14(11(19)8-18,13(21)16-2)17(3)12(20)9-4-6-10(15)7-5-9/h7-10,16H,4-6,11-12H2,1-3H3,(H,21,25);4-7,18H,8H2,1-3H3,(H,16,21)/t16?,19-;14-/m11/s1.

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

N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-iodo-N-methylbenzamide;4-iodo-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide has a molecular weight of 892.53 g/mol, XLogP of 2.41, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-iodo-N-methylbenzamide;4-iodo-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide is sourced from PubChem (CID 159957020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).