N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2,5-dimethylbenzoyl)-5-methylbenzamide

C35H36F2N2O4 — CID 68609417

About N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2,5-dimethylbenzoyl)-5-methylbenzamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2,5-dimethylbenzoyl)-5-methylbenzamide (PubChem CID 68609417) has the molecular formula C35H36F2N2O4 and a molecular weight of 586.68 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2,5-dimethylbenzoyl)-5-methylbenzamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2,5-dimethylbenzoyl)-5-methylbenzamide
• PubChem CID: 68609417
• Molecular Formula: C35H36F2N2O4
• Molecular Weight: 586.68 g/mol
• Exact Mass: 586.26
• IUPAC Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2,5-dimethylbenzoyl)-5-methylbenzamide
• SMILES: COc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C(=O)c3cc(C)ccc3C)c2)c1
• InChI: InChI=1S/C35H36F2N2O4/c1-21-8-9-23(3)31(12-21)34(41)26-10-22(2)11-27(17-26)35(42)39-32(16-25-13-28(36)18-29(37)14-25)33(40)20-38-19-24-6-5-7-30(15-24)43-4/h5-15,17-18,32-33,38,40H,16,19-20H2,1-4H3,(H,39,42)/t32-,33-/m0/s1
• InChIKey: ZNUVXWLJZOSBOA-LQJZCPKCSA-N
• XLogP: 5.62
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.68
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2,5-dimethylbenzoyl)-5-methylbenzamide?

The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2,5-dimethylbenzoyl)-5-methylbenzamide (CID 68609417) is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2,5-dimethylbenzoyl)-5-methylbenzamide.

What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2,5-dimethylbenzoyl)-5-methylbenzamide?

The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2,5-dimethylbenzoyl)-5-methylbenzamide is COc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C(=O)c3cc(C)ccc3C)c2)c1.

What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2,5-dimethylbenzoyl)-5-methylbenzamide?

The InChIKey is ZNUVXWLJZOSBOA-LQJZCPKCSA-N. The full InChI is InChI=1S/C35H36F2N2O4/c1-21-8-9-23(3)31(12-21)34(41)26-10-22(2)11-27(17-26)35(42)39-32(16-25-13-28(36)18-29(37)14-25)33(40)20-38-19-24-6-5-7-30(15-24)43-4/h5-15,17-18,32-33,38,40H,16,19-20H2,1-4H3,(H,39,42)/t32-,33-/m0/s1.

What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2,5-dimethylbenzoyl)-5-methylbenzamide?

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2,5-dimethylbenzoyl)-5-methylbenzamide has a molecular weight of 586.68 g/mol, XLogP of 5.62, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2,5-dimethylbenzoyl)-5-methylbenzamide is sourced from PubChem (CID 68609417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).