N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-4-(4-phenoxyphenyl)butanamide

C33H33F2IN2O3 — CID 68662834

About N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-4-(4-phenoxyphenyl)butanamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-4-(4-phenoxyphenyl)butanamide (PubChem CID 68662834) has the molecular formula C33H33F2IN2O3 and a molecular weight of 670.54 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-4-(4-phenoxyphenyl)butanamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-4-(4-phenoxyphenyl)butanamide
• PubChem CID: 68662834
• Molecular Formula: C33H33F2IN2O3
• Molecular Weight: 670.54 g/mol
• Exact Mass: 670.15
• IUPAC Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-4-(4-phenoxyphenyl)butanamide
• SMILES: O=C(CCCc1ccc(Oc2ccccc2)cc1)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNCc1cccc(I)c1
• InChI: InChI=1S/C33H33F2IN2O3/c34-26-16-25(17-27(35)20-26)19-31(32(39)22-37-21-24-7-4-8-28(36)18-24)38-33(40)11-5-6-23-12-14-30(15-13-23)41-29-9-2-1-3-10-29/h1-4,7-10,12-18,20,31-32,37,39H,5-6,11,19,21-22H2,(H,38,40)/t31-,32-/m0/s1
• InChIKey: MTUNROCUZGDWMJ-ACHIHNKUSA-N
• XLogP: 6.56
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.54
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-4-(4-phenoxyphenyl)butanamide (CID 68662834) is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-4-(4-phenoxyphenyl)butanamide.

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

The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-4-(4-phenoxyphenyl)butanamide is O=C(CCCc1ccc(Oc2ccccc2)cc1)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNCc1cccc(I)c1.

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

The InChIKey is MTUNROCUZGDWMJ-ACHIHNKUSA-N. The full InChI is InChI=1S/C33H33F2IN2O3/c34-26-16-25(17-27(35)20-26)19-31(32(39)22-37-21-24-7-4-8-28(36)18-24)38-33(40)11-5-6-23-12-14-30(15-13-23)41-29-9-2-1-3-10-29/h1-4,7-10,12-18,20,31-32,37,39H,5-6,11,19,21-22H2,(H,38,40)/t31-,32-/m0/s1.

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

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-4-(4-phenoxyphenyl)butanamide has a molecular weight of 670.54 g/mol, XLogP of 6.56, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-4-(4-phenoxyphenyl)butanamide is sourced from PubChem (CID 68662834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).