N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[2-(propylsulfonylamino)-1,3-thiazol-4-yl]acetamide

C26H32F2N4O5S2 — CID 139979313

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[2-(propylsulfonylamino)-1,3-thiazol-4-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[2-(propylsulfonylamino)-1,3-thiazol-4-yl]acetamide (PubChem CID 139979313) has the molecular formula C26H32F2N4O5S2 and a molecular weight of 582.70 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[2-(propylsulfonylamino)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[2-(propylsulfonylamino)-1,3-thiazol-4-yl]acetamide
• PubChem CID: 139979313
• Molecular Formula: C26H32F2N4O5S2
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.18
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[2-(propylsulfonylamino)-1,3-thiazol-4-yl]acetamide
• SMILES: CCCS(=O)(=O)Nc1nc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cs1
• InChI: InChI=1S/C26H32F2N4O5S2/c1-3-7-39(35,36)32-26-30-21(16-38-26)13-25(34)31-23(11-18-8-19(27)12-20(28)9-18)24(33)15-29-14-17-5-4-6-22(10-17)37-2/h4-6,8-10,12,16,23-24,29,33H,3,7,11,13-15H2,1-2H3,(H,30,32)(H,31,34)/t23-,24+/m0/s1
• InChIKey: FCOXVPJYJZUHMA-BJKOFHAPSA-N
• XLogP: 3.00
• TPSA: 129.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[2-(propylsulfonylamino)-1,3-thiazol-4-yl]acetamide (CID 139979313) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[2-(propylsulfonylamino)-1,3-thiazol-4-yl]acetamide.

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

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[2-(propylsulfonylamino)-1,3-thiazol-4-yl]acetamide is CCCS(=O)(=O)Nc1nc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cs1.

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

The InChIKey is FCOXVPJYJZUHMA-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H32F2N4O5S2/c1-3-7-39(35,36)32-26-30-21(16-38-26)13-25(34)31-23(11-18-8-19(27)12-20(28)9-18)24(33)15-29-14-17-5-4-6-22(10-17)37-2/h4-6,8-10,12,16,23-24,29,33H,3,7,11,13-15H2,1-2H3,(H,30,32)(H,31,34)/t23-,24+/m0/s1.

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

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[2-(propylsulfonylamino)-1,3-thiazol-4-yl]acetamide has a molecular weight of 582.70 g/mol, XLogP of 3.00, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[2-(propylsulfonylamino)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 139979313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).