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

C26H32F2N4O5S — CID 21086639

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

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(propylsulfonylamino)-1,3-oxazole-4-carboxamide (PubChem CID 21086639) has the molecular formula C26H32F2N4O5S and a molecular weight of 550.63 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(propylsulfonylamino)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(propylsulfonylamino)-1,3-oxazole-4-carboxamide
• PubChem CID: 21086639
• Molecular Formula: C26H32F2N4O5S
• Molecular Weight: 550.63 g/mol
• Exact Mass: 550.21
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(propylsulfonylamino)-1,3-oxazole-4-carboxamide
• SMILES: CCCS(=O)(=O)Nc1nc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(CC)c2)co1
• InChI: InChI=1S/C26H32F2N4O5S/c1-3-8-38(35,36)32-26-31-23(16-37-26)25(34)30-22(12-19-10-20(27)13-21(28)11-19)24(33)15-29-14-18-7-5-6-17(4-2)9-18/h5-7,9-11,13,16,22,24,29,33H,3-4,8,12,14-15H2,1-2H3,(H,30,34)(H,31,32)/t22-,24+/m0/s1
• InChIKey: USFRSWXGBLGMTH-LADGPHEKSA-N
• XLogP: 3.16
• TPSA: 133.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.63
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(propylsulfonylamino)-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(propylsulfonylamino)-1,3-oxazole-4-carboxamide (CID 21086639) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(propylsulfonylamino)-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(propylsulfonylamino)-1,3-oxazole-4-carboxamide is CCCS(=O)(=O)Nc1nc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(CC)c2)co1.

What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(propylsulfonylamino)-1,3-oxazole-4-carboxamide?

The InChIKey is USFRSWXGBLGMTH-LADGPHEKSA-N. The full InChI is InChI=1S/C26H32F2N4O5S/c1-3-8-38(35,36)32-26-31-23(16-37-26)25(34)30-22(12-19-10-20(27)13-21(28)11-19)24(33)15-29-14-18-7-5-6-17(4-2)9-18/h5-7,9-11,13,16,22,24,29,33H,3-4,8,12,14-15H2,1-2H3,(H,30,34)(H,31,32)/t22-,24+/m0/s1.

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

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(propylsulfonylamino)-1,3-oxazole-4-carboxamide has a molecular weight of 550.63 g/mol, XLogP of 3.16, 14 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)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(propylsulfonylamino)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 21086639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).