N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(C-methyl-N-phenylmethoxycarbonimidoyl)-5-methylsulfonylbenzamide

C35H37F2N3O6S — CID 91318432

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(C-methyl-N-phenylmethoxycarbonimidoyl)-5-methylsulfonylbenzamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(C-methyl-N-phenylmethoxycarbonimidoyl)-5-methylsulfonylbenzamide (PubChem CID 91318432) has the molecular formula C35H37F2N3O6S and a molecular weight of 665.76 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-phenylmethoxycarbonimidoyl)-5-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(C-methyl-N-phenylmethoxycarbonimidoyl)-5-methylsulfonylbenzamide
• PubChem CID: 91318432
• Molecular Formula: C35H37F2N3O6S
• Molecular Weight: 665.76 g/mol
• Exact Mass: 665.24
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(C-methyl-N-phenylmethoxycarbonimidoyl)-5-methylsulfonylbenzamide
• SMILES: COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=NOCc3ccccc3)cc(S(C)(=O)=O)c2)c1
• InChI: InChI=1S/C35H37F2N3O6S/c1-23(40-46-22-24-8-5-4-6-9-24)27-16-28(18-32(17-27)47(3,43)44)35(42)39-33(15-26-12-29(36)19-30(37)13-26)34(41)21-38-20-25-10-7-11-31(14-25)45-2/h4-14,16-19,33-34,38,41H,15,20-22H2,1-3H3,(H,39,42)/t33-,34+/m0/s1
• InChIKey: CBZNEOWZDWLJJZ-SZAHLOSFSA-N
• XLogP: 4.81
• TPSA: 126.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.76
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-phenylmethoxycarbonimidoyl)-5-methylsulfonylbenzamide?

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(C-methyl-N-phenylmethoxycarbonimidoyl)-5-methylsulfonylbenzamide (CID 91318432) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(C-methyl-N-phenylmethoxycarbonimidoyl)-5-methylsulfonylbenzamide.

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-phenylmethoxycarbonimidoyl)-5-methylsulfonylbenzamide?

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(C-methyl-N-phenylmethoxycarbonimidoyl)-5-methylsulfonylbenzamide is COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=NOCc3ccccc3)cc(S(C)(=O)=O)c2)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-phenylmethoxycarbonimidoyl)-5-methylsulfonylbenzamide?

The InChIKey is CBZNEOWZDWLJJZ-SZAHLOSFSA-N. The full InChI is InChI=1S/C35H37F2N3O6S/c1-23(40-46-22-24-8-5-4-6-9-24)27-16-28(18-32(17-27)47(3,43)44)35(42)39-33(15-26-12-29(36)19-30(37)13-26)34(41)21-38-20-25-10-7-11-31(14-25)45-2/h4-14,16-19,33-34,38,41H,15,20-22H2,1-3H3,(H,39,42)/t33-,34+/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-phenylmethoxycarbonimidoyl)-5-methylsulfonylbenzamide?

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(C-methyl-N-phenylmethoxycarbonimidoyl)-5-methylsulfonylbenzamide has a molecular weight of 665.76 g/mol, XLogP of 4.81, 15 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-phenylmethoxycarbonimidoyl)-5-methylsulfonylbenzamide is sourced from PubChem (CID 91318432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).