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

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

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[(4-methylphenyl)sulfonylamino]-1,3-oxazole-4-carboxamide (PubChem CID 68608690) has the molecular formula C28H27F2IN4O5S and a molecular weight of 696.51 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[(4-methylphenyl)sulfonylamino]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name	N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[(4-methylphenyl)sulfonylamino]-1,3-oxazole-4-carboxamide
PubChem CID	68608690
Molecular Formula	C28H27F2IN4O5S
Molecular Weight	696.51 g/mol
Exact Mass	696.07
IUPAC Name	N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[(4-methylphenyl)sulfonylamino]-1,3-oxazole-4-carboxamide
SMILES	Cc1ccc(S(=O)(=O)Nc2nc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(I)c3)co2)cc1
InChI	InChI=1S/C28H27F2IN4O5S/c1-17-5-7-23(8-6-17)41(38,39)35-28-34-25(16-40-28)27(37)33-24(12-19-9-20(29)13-21(30)10-19)26(36)15-32-14-18-3-2-4-22(31)11-18/h2-11,13,16,24,26,32,36H,12,14-15H2,1H3,(H,33,37)(H,34,35)/t24-,26+/m0/s1
InChIKey	AFDWEASIELZUSV-AZGAKELHSA-N
XLogP	4.16
TPSA	133.56 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.51
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

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-methylphenyl)sulfonylamino]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[(4-methylphenyl)sulfonylamino]-1,3-oxazole-4-carboxamide (CID 68608690) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[(4-methylphenyl)sulfonylamino]-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[(4-methylphenyl)sulfonylamino]-1,3-oxazole-4-carboxamide is Cc1ccc(S(=O)(=O)Nc2nc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(I)c3)co2)cc1.

What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[(4-methylphenyl)sulfonylamino]-1,3-oxazole-4-carboxamide?

The InChIKey is AFDWEASIELZUSV-AZGAKELHSA-N. The full InChI is InChI=1S/C28H27F2IN4O5S/c1-17-5-7-23(8-6-17)41(38,39)35-28-34-25(16-40-28)27(37)33-24(12-19-9-20(29)13-21(30)10-19)26(36)15-32-14-18-3-2-4-22(31)11-18/h2-11,13,16,24,26,32,36H,12,14-15H2,1H3,(H,33,37)(H,34,35)/t24-,26+/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-methylphenyl)sulfonylamino]-1,3-oxazole-4-carboxamide?

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[(4-methylphenyl)sulfonylamino]-1,3-oxazole-4-carboxamide has a molecular weight of 696.51 g/mol, XLogP of 4.16, 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-methylphenyl)sulfonylamino]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 68608690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).