N-[(2S)-1-(methoxyamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzamide

C35H34N4O6 — CID 87914809

About N-[(2S)-1-(methoxyamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzamide

N-[(2S)-1-(methoxyamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzamide (PubChem CID 87914809) has the molecular formula C35H34N4O6 and a molecular weight of 606.68 g/mol. Its IUPAC name is N-[(2S)-1-(methoxyamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(methoxyamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzamide
• PubChem CID: 87914809
• Molecular Formula: C35H34N4O6
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.25
• IUPAC Name: N-[(2S)-1-(methoxyamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzamide
• SMILES: CONC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1ccc(OCCOc2nc3ccccc3nc2C)cc1
• InChI: InChI=1S/C35H34N4O6/c1-24-35(38-31-11-7-6-10-30(31)36-24)44-21-20-43-28-18-14-27(15-19-28)33(40)37-32(34(41)39-42-2)22-25-12-16-29(17-13-25)45-23-26-8-4-3-5-9-26/h3-19,32H,20-23H2,1-2H3,(H,37,40)(H,39,41)/t32-/m0/s1
• InChIKey: DGPXHPDDTVJHHK-YTTGMZPUSA-N
• XLogP: 4.99
• TPSA: 120.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(methoxyamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzamide?

The IUPAC name of N-[(2S)-1-(methoxyamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzamide (CID 87914809) is N-[(2S)-1-(methoxyamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzamide.

What is the SMILES notation for N-[(2S)-1-(methoxyamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzamide?

The canonical SMILES for N-[(2S)-1-(methoxyamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzamide is CONC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1ccc(OCCOc2nc3ccccc3nc2C)cc1.

What is the InChIKey of N-[(2S)-1-(methoxyamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzamide?

The InChIKey is DGPXHPDDTVJHHK-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H34N4O6/c1-24-35(38-31-11-7-6-10-30(31)36-24)44-21-20-43-28-18-14-27(15-19-28)33(40)37-32(34(41)39-42-2)22-25-12-16-29(17-13-25)45-23-26-8-4-3-5-9-26/h3-19,32H,20-23H2,1-2H3,(H,37,40)(H,39,41)/t32-/m0/s1.

What are the key properties of N-[(2S)-1-(methoxyamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzamide?

N-[(2S)-1-(methoxyamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzamide has a molecular weight of 606.68 g/mol, XLogP of 4.99, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(methoxyamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzamide is sourced from PubChem (CID 87914809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).