N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[C-methyl-N-(2-methylprop-2-enoxy)carbonimidoyl]-5-[methyl(methylsulfonyl)amino]benzamide

C33H40F2N4O6S — CID 90880284

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[C-methyl-N-(2-methylprop-2-enoxy)carbonimidoyl]-5-[methyl(methylsulfonyl)amino]benzamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[C-methyl-N-(2-methylprop-2-enoxy)carbonimidoyl]-5-[methyl(methylsulfonyl)amino]benzamide (PubChem CID 90880284) has the molecular formula C33H40F2N4O6S and a molecular weight of 658.77 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[C-methyl-N-(2-methylprop-2-enoxy)carbonimidoyl]-5-[methyl(methylsulfonyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[C-methyl-N-(2-methylprop-2-enoxy)carbonimidoyl]-5-[methyl(methylsulfonyl)amino]benzamide
• PubChem CID: 90880284
• Molecular Formula: C33H40F2N4O6S
• Molecular Weight: 658.77 g/mol
• Exact Mass: 658.26
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[C-methyl-N-(2-methylprop-2-enoxy)carbonimidoyl]-5-[methyl(methylsulfonyl)amino]benzamide
• SMILES: C=C(C)CON=C(C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N(C)S(C)(=O)=O)c1
• InChI: InChI=1S/C33H40F2N4O6S/c1-21(2)20-45-38-22(3)25-14-26(16-29(15-25)39(4)46(6,42)43)33(41)37-31(13-24-10-27(34)17-28(35)11-24)32(40)19-36-18-23-8-7-9-30(12-23)44-5/h7-12,14-17,31-32,36,40H,1,13,18-20H2,2-6H3,(H,37,41)/t31-,32+/m0/s1
• InChIKey: XRBXTTCIZSONDP-AJQTZOPKSA-N
• XLogP: 4.18
• TPSA: 129.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.77
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[C-methyl-N-(2-methylprop-2-enoxy)carbonimidoyl]-5-[methyl(methylsulfonyl)amino]benzamide?

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[C-methyl-N-(2-methylprop-2-enoxy)carbonimidoyl]-5-[methyl(methylsulfonyl)amino]benzamide (CID 90880284) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[C-methyl-N-(2-methylprop-2-enoxy)carbonimidoyl]-5-[methyl(methylsulfonyl)amino]benzamide.

What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[C-methyl-N-(2-methylprop-2-enoxy)carbonimidoyl]-5-[methyl(methylsulfonyl)amino]benzamide?

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[C-methyl-N-(2-methylprop-2-enoxy)carbonimidoyl]-5-[methyl(methylsulfonyl)amino]benzamide is C=C(C)CON=C(C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N(C)S(C)(=O)=O)c1.

What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[C-methyl-N-(2-methylprop-2-enoxy)carbonimidoyl]-5-[methyl(methylsulfonyl)amino]benzamide?

The InChIKey is XRBXTTCIZSONDP-AJQTZOPKSA-N. The full InChI is InChI=1S/C33H40F2N4O6S/c1-21(2)20-45-38-22(3)25-14-26(16-29(15-25)39(4)46(6,42)43)33(41)37-31(13-24-10-27(34)17-28(35)11-24)32(40)19-36-18-23-8-7-9-30(12-23)44-5/h7-12,14-17,31-32,36,40H,1,13,18-20H2,2-6H3,(H,37,41)/t31-,32+/m0/s1.

What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[C-methyl-N-(2-methylprop-2-enoxy)carbonimidoyl]-5-[methyl(methylsulfonyl)amino]benzamide?

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[C-methyl-N-(2-methylprop-2-enoxy)carbonimidoyl]-5-[methyl(methylsulfonyl)amino]benzamide has a molecular weight of 658.77 g/mol, XLogP of 4.18, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[C-methyl-N-(2-methylprop-2-enoxy)carbonimidoyl]-5-[methyl(methylsulfonyl)amino]benzamide is sourced from PubChem (CID 90880284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).