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

C33H36F2N4O4 — CID 68608814

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

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(3-ethyl-5-methylimidazole-4-carbonyl)-5-methylbenzamide (PubChem CID 68608814) has the molecular formula C33H36F2N4O4 and a molecular weight of 590.67 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(3-ethyl-5-methylimidazole-4-carbonyl)-5-methylbenzamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(3-ethyl-5-methylimidazole-4-carbonyl)-5-methylbenzamide
• PubChem CID: 68608814
• Molecular Formula: C33H36F2N4O4
• Molecular Weight: 590.67 g/mol
• Exact Mass: 590.27
• IUPAC Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(3-ethyl-5-methylimidazole-4-carbonyl)-5-methylbenzamide
• SMILES: CCn1cnc(C)c1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(OC)c2)c1
• InChI: InChI=1S/C33H36F2N4O4/c1-5-39-19-37-21(3)31(39)32(41)24-9-20(2)10-25(15-24)33(42)38-29(14-23-11-26(34)16-27(35)12-23)30(40)18-36-17-22-7-6-8-28(13-22)43-4/h6-13,15-16,19,29-30,36,40H,5,14,17-18H2,1-4H3,(H,38,42)/t29-,30-/m0/s1
• InChIKey: UVRKWDZZHHISRF-KYJUHHDHSA-N
• XLogP: 4.53
• TPSA: 105.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.67
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(3-ethyl-5-methylimidazole-4-carbonyl)-5-methylbenzamide?

The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(3-ethyl-5-methylimidazole-4-carbonyl)-5-methylbenzamide (CID 68608814) is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(3-ethyl-5-methylimidazole-4-carbonyl)-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-(3-ethyl-5-methylimidazole-4-carbonyl)-5-methylbenzamide?

The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(3-ethyl-5-methylimidazole-4-carbonyl)-5-methylbenzamide is CCn1cnc(C)c1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(OC)c2)c1.

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

The InChIKey is UVRKWDZZHHISRF-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H36F2N4O4/c1-5-39-19-37-21(3)31(39)32(41)24-9-20(2)10-25(15-24)33(42)38-29(14-23-11-26(34)16-27(35)12-23)30(40)18-36-17-22-7-6-8-28(13-22)43-4/h6-13,15-16,19,29-30,36,40H,5,14,17-18H2,1-4H3,(H,38,42)/t29-,30-/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-(3-ethyl-5-methylimidazole-4-carbonyl)-5-methylbenzamide?

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(3-ethyl-5-methylimidazole-4-carbonyl)-5-methylbenzamide has a molecular weight of 590.67 g/mol, XLogP of 4.53, 13 rotatable bonds, 3 hydrogen bond donors, and 7 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-(3-ethyl-5-methylimidazole-4-carbonyl)-5-methylbenzamide is sourced from PubChem (CID 68608814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).