N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-4-(propylsulfonylamino)-1,3-oxazole-2-carboxamide

C24H27F2IN4O5S — CID 68607628

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-4-(propylsulfonylamino)-1,3-oxazole-2-carboxamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-4-(propylsulfonylamino)-1,3-oxazole-2-carboxamide (PubChem CID 68607628) has the molecular formula C24H27F2IN4O5S and a molecular weight of 648.47 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-4-(propylsulfonylamino)-1,3-oxazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-4-(propylsulfonylamino)-1,3-oxazole-2-carboxamide
• PubChem CID: 68607628
• Molecular Formula: C24H27F2IN4O5S
• Molecular Weight: 648.47 g/mol
• Exact Mass: 648.07
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-4-(propylsulfonylamino)-1,3-oxazole-2-carboxamide
• SMILES: CCCS(=O)(=O)Nc1coc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(I)c2)n1
• InChI: InChI=1S/C24H27F2IN4O5S/c1-2-6-37(34,35)31-22-14-36-24(30-22)23(33)29-20(10-16-7-17(25)11-18(26)8-16)21(32)13-28-12-15-4-3-5-19(27)9-15/h3-5,7-9,11,14,20-21,28,31-32H,2,6,10,12-13H2,1H3,(H,29,33)/t20-,21+/m0/s1
• InChIKey: RDZUQYLTCCTKHZ-LEWJYISDSA-N
• XLogP: 3.20
• TPSA: 133.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.47
LogP ≤ 5	3.20
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]-4-(propylsulfonylamino)-1,3-oxazole-2-carboxamide?

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-4-(propylsulfonylamino)-1,3-oxazole-2-carboxamide (CID 68607628) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-4-(propylsulfonylamino)-1,3-oxazole-2-carboxamide.

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

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-4-(propylsulfonylamino)-1,3-oxazole-2-carboxamide is CCCS(=O)(=O)Nc1coc(C(=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]-4-(propylsulfonylamino)-1,3-oxazole-2-carboxamide?

The InChIKey is RDZUQYLTCCTKHZ-LEWJYISDSA-N. The full InChI is InChI=1S/C24H27F2IN4O5S/c1-2-6-37(34,35)31-22-14-36-24(30-22)23(33)29-20(10-16-7-17(25)11-18(26)8-16)21(32)13-28-12-15-4-3-5-19(27)9-15/h3-5,7-9,11,14,20-21,28,31-32H,2,6,10,12-13H2,1H3,(H,29,33)/t20-,21+/m0/s1.

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

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-4-(propylsulfonylamino)-1,3-oxazole-2-carboxamide has a molecular weight of 648.47 g/mol, XLogP of 3.20, 13 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]-4-(propylsulfonylamino)-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 68607628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).