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

C36H46N2O7 — CID 162136580

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

N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[2-[4-[(1R)-1-(oxan-2-yloxy)butyl]phenyl]ethynyl]benzamide (PubChem CID 162136580) has the molecular formula C36H46N2O7 and a molecular weight of 618.77 g/mol. Its IUPAC name is N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[2-[4-[(1R)-1-(oxan-2-yloxy)butyl]phenyl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[2-[4-[(1R)-1-(oxan-2-yloxy)butyl]phenyl]ethynyl]benzamide
• PubChem CID: 162136580
• Molecular Formula: C36H46N2O7
• Molecular Weight: 618.77 g/mol
• Exact Mass: 618.33
• IUPAC Name: N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[2-[4-[(1R)-1-(oxan-2-yloxy)butyl]phenyl]ethynyl]benzamide
• SMILES: CCC[C@@H](OC1CCCCO1)c1ccc(C#Cc2ccc(C(=O)N(C)[C@](C)(C(=O)COC3CCCCO3)C(=O)NC)cc2)cc1
• InChI: InChI=1S/C36H46N2O7/c1-5-10-30(45-33-12-7-9-24-43-33)28-19-15-26(16-20-28)13-14-27-17-21-29(22-18-27)34(40)38(4)36(2,35(41)37-3)31(39)25-44-32-11-6-8-23-42-32/h15-22,30,32-33H,5-12,23-25H2,1-4H3,(H,37,41)/t30-,32?,33?,36-/m1/s1
• InChIKey: BVURDCOETIPRNS-KKNYBAKOSA-N
• XLogP: 5.16
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.77
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[2-[4-[(1R)-1-(oxan-2-yloxy)butyl]phenyl]ethynyl]benzamide?

The IUPAC name of N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[2-[4-[(1R)-1-(oxan-2-yloxy)butyl]phenyl]ethynyl]benzamide (CID 162136580) is N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[2-[4-[(1R)-1-(oxan-2-yloxy)butyl]phenyl]ethynyl]benzamide.

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

The canonical SMILES for N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[2-[4-[(1R)-1-(oxan-2-yloxy)butyl]phenyl]ethynyl]benzamide is CCC[C@@H](OC1CCCCO1)c1ccc(C#Cc2ccc(C(=O)N(C)[C@](C)(C(=O)COC3CCCCO3)C(=O)NC)cc2)cc1.

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

The InChIKey is BVURDCOETIPRNS-KKNYBAKOSA-N. The full InChI is InChI=1S/C36H46N2O7/c1-5-10-30(45-33-12-7-9-24-43-33)28-19-15-26(16-20-28)13-14-27-17-21-29(22-18-27)34(40)38(4)36(2,35(41)37-3)31(39)25-44-32-11-6-8-23-42-32/h15-22,30,32-33H,5-12,23-25H2,1-4H3,(H,37,41)/t30-,32?,33?,36-/m1/s1.

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

N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[2-[4-[(1R)-1-(oxan-2-yloxy)butyl]phenyl]ethynyl]benzamide has a molecular weight of 618.77 g/mol, XLogP of 5.16, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[2-[4-[(1R)-1-(oxan-2-yloxy)butyl]phenyl]ethynyl]benzamide is sourced from PubChem (CID 162136580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).