N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[4-(methanesulfonamido)-1,3-oxazol-2-yl]acetamide

C23H25F2IN4O5S — CID 139979435

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[4-(methanesulfonamido)-1,3-oxazol-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[4-(methanesulfonamido)-1,3-oxazol-2-yl]acetamide (PubChem CID 139979435) has the molecular formula C23H25F2IN4O5S and a molecular weight of 634.44 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[4-(methanesulfonamido)-1,3-oxazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[4-(methanesulfonamido)-1,3-oxazol-2-yl]acetamide
• PubChem CID: 139979435
• Molecular Formula: C23H25F2IN4O5S
• Molecular Weight: 634.44 g/mol
• Exact Mass: 634.06
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[4-(methanesulfonamido)-1,3-oxazol-2-yl]acetamide
• SMILES: CS(=O)(=O)Nc1coc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(I)c2)n1
• InChI: InChI=1S/C23H25F2IN4O5S/c1-36(33,34)30-21-13-35-23(29-21)10-22(32)28-19(8-15-5-16(24)9-17(25)6-15)20(31)12-27-11-14-3-2-4-18(26)7-14/h2-7,9,13,19-20,27,30-31H,8,10-12H2,1H3,(H,28,32)/t19-,20+/m0/s1
• InChIKey: BSRVIWSGHQSKFE-VQTJNVASSA-N
• XLogP: 2.35
• TPSA: 133.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.44
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[4-(methanesulfonamido)-1,3-oxazol-2-yl]acetamide (CID 139979435) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[4-(methanesulfonamido)-1,3-oxazol-2-yl]acetamide.

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

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[4-(methanesulfonamido)-1,3-oxazol-2-yl]acetamide is CS(=O)(=O)Nc1coc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(I)c2)n1.

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

The InChIKey is BSRVIWSGHQSKFE-VQTJNVASSA-N. The full InChI is InChI=1S/C23H25F2IN4O5S/c1-36(33,34)30-21-13-35-23(29-21)10-22(32)28-19(8-15-5-16(24)9-17(25)6-15)20(31)12-27-11-14-3-2-4-18(26)7-14/h2-7,9,13,19-20,27,30-31H,8,10-12H2,1H3,(H,28,32)/t19-,20+/m0/s1.

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

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[4-(methanesulfonamido)-1,3-oxazol-2-yl]acetamide has a molecular weight of 634.44 g/mol, XLogP of 2.35, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[4-(methanesulfonamido)-1,3-oxazol-2-yl]acetamide is sourced from PubChem (CID 139979435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).