N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(methanesulfonamido)-5-methyl-1,3-thiazol-4-yl]acetamide

C26H32F2N4O4S2 — CID 139979474

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(methanesulfonamido)-5-methyl-1,3-thiazol-4-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(methanesulfonamido)-5-methyl-1,3-thiazol-4-yl]acetamide (PubChem CID 139979474) has the molecular formula C26H32F2N4O4S2 and a molecular weight of 566.70 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(methanesulfonamido)-5-methyl-1,3-thiazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(methanesulfonamido)-5-methyl-1,3-thiazol-4-yl]acetamide
• PubChem CID: 139979474
• Molecular Formula: C26H32F2N4O4S2
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.18
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(methanesulfonamido)-5-methyl-1,3-thiazol-4-yl]acetamide
• SMILES: CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2nc(NS(C)(=O)=O)sc2C)c1
• InChI: InChI=1S/C26H32F2N4O4S2/c1-4-17-6-5-7-18(8-17)14-29-15-24(33)23(11-19-9-20(27)12-21(28)10-19)30-25(34)13-22-16(2)37-26(31-22)32-38(3,35)36/h5-10,12,23-24,29,33H,4,11,13-15H2,1-3H3,(H,30,34)(H,31,32)/t23-,24+/m0/s1
• InChIKey: ROCAHWFEVLTCBA-BJKOFHAPSA-N
• XLogP: 3.08
• TPSA: 120.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	3.08
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-[2-(methanesulfonamido)-5-methyl-1,3-thiazol-4-yl]acetamide?

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(methanesulfonamido)-5-methyl-1,3-thiazol-4-yl]acetamide (CID 139979474) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(methanesulfonamido)-5-methyl-1,3-thiazol-4-yl]acetamide.

What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(methanesulfonamido)-5-methyl-1,3-thiazol-4-yl]acetamide?

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(methanesulfonamido)-5-methyl-1,3-thiazol-4-yl]acetamide is CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2nc(NS(C)(=O)=O)sc2C)c1.

What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(methanesulfonamido)-5-methyl-1,3-thiazol-4-yl]acetamide?

The InChIKey is ROCAHWFEVLTCBA-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H32F2N4O4S2/c1-4-17-6-5-7-18(8-17)14-29-15-24(33)23(11-19-9-20(27)12-21(28)10-19)30-25(34)13-22-16(2)37-26(31-22)32-38(3,35)36/h5-10,12,23-24,29,33H,4,11,13-15H2,1-3H3,(H,30,34)(H,31,32)/t23-,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-[2-(methanesulfonamido)-5-methyl-1,3-thiazol-4-yl]acetamide?

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(methanesulfonamido)-5-methyl-1,3-thiazol-4-yl]acetamide has a molecular weight of 566.70 g/mol, XLogP of 3.08, 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)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(methanesulfonamido)-5-methyl-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 139979474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).