N-[6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide

C25H28F2N4O7S — CID 22136638

About N-[6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide

N-[6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide (PubChem CID 22136638) has the molecular formula C25H28F2N4O7S and a molecular weight of 566.58 g/mol. Its IUPAC name is N-[6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
• PubChem CID: 22136638
• Molecular Formula: C25H28F2N4O7S
• Molecular Weight: 566.58 g/mol
• Exact Mass: 566.16
• IUPAC Name: N-[6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
• SMILES: CC(C(=O)NCc1ccccc1)C(O)C(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1coc(NS(C)(=O)=O)n1
• InChI: InChI=1S/C25H28F2N4O7S/c1-14(23(34)28-12-15-6-4-3-5-7-15)21(32)22(33)19(10-16-8-17(26)11-18(27)9-16)29-24(35)20-13-38-25(30-20)31-39(2,36)37/h3-9,11,13-14,19,21-22,32-33H,10,12H2,1-2H3,(H,28,34)(H,29,35)(H,30,31)
• InChIKey: LUVHDNBZHWMBCY-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 170.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.58
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide (CID 22136638) is N-[6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide is CC(C(=O)NCc1ccccc1)C(O)C(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1coc(NS(C)(=O)=O)n1.

What is the InChIKey of N-[6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?

The InChIKey is LUVHDNBZHWMBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O7S/c1-14(23(34)28-12-15-6-4-3-5-7-15)21(32)22(33)19(10-16-8-17(26)11-18(27)9-16)29-24(35)20-13-38-25(30-20)31-39(2,36)37/h3-9,11,13-14,19,21-22,32-33H,10,12H2,1-2H3,(H,28,34)(H,29,35)(H,30,31).

What are the key properties of N-[6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?

N-[6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide has a molecular weight of 566.58 g/mol, XLogP of 1.34, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 22136638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).