(2S)-1-[(2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(4-methylphenyl)-1,3,4-oxadiazol-3-yl]-2,3-dimethoxy-2-[(4-methylphenyl)methyl]butan-1-one

C32H37F2N3O4 — CID 140598535

About (2S)-1-[(2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(4-methylphenyl)-1,3,4-oxadiazol-3-yl]-2,3-dimethoxy-2-[(4-methylphenyl)methyl]butan-1-one

(2S)-1-[(2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(4-methylphenyl)-1,3,4-oxadiazol-3-yl]-2,3-dimethoxy-2-[(4-methylphenyl)methyl]butan-1-one (PubChem CID 140598535) has the molecular formula C32H37F2N3O4 and a molecular weight of 565.66 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(4-methylphenyl)-1,3,4-oxadiazol-3-yl]-2,3-dimethoxy-2-[(4-methylphenyl)methyl]butan-1-one.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(4-methylphenyl)-1,3,4-oxadiazol-3-yl]-2,3-dimethoxy-2-[(4-methylphenyl)methyl]butan-1-one
• PubChem CID: 140598535
• Molecular Formula: C32H37F2N3O4
• Molecular Weight: 565.66 g/mol
• Exact Mass: 565.28
• IUPAC Name: (2S)-1-[(2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(4-methylphenyl)-1,3,4-oxadiazol-3-yl]-2,3-dimethoxy-2-[(4-methylphenyl)methyl]butan-1-one
• SMILES: COC(C)[C@](Cc1ccc(C)cc1)(OC)C(=O)N1N=C(c2cc(F)ccc2F)O[C@@]1(CCCN)c1ccc(C)cc1
• InChI: InChI=1S/C32H37F2N3O4/c1-21-7-11-24(12-8-21)20-31(40-5,23(3)39-4)30(38)37-32(17-6-18-35,25-13-9-22(2)10-14-25)41-29(36-37)27-19-26(33)15-16-28(27)34/h7-16,19,23H,6,17-18,20,35H2,1-5H3/t23?,31-,32-/m0/s1
• InChIKey: QEHSDJYMFFTYIG-DKJKITOUSA-N
• XLogP: 5.36
• TPSA: 86.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.66
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(4-methylphenyl)-1,3,4-oxadiazol-3-yl]-2,3-dimethoxy-2-[(4-methylphenyl)methyl]butan-1-one?

The IUPAC name of (2S)-1-[(2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(4-methylphenyl)-1,3,4-oxadiazol-3-yl]-2,3-dimethoxy-2-[(4-methylphenyl)methyl]butan-1-one (CID 140598535) is (2S)-1-[(2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(4-methylphenyl)-1,3,4-oxadiazol-3-yl]-2,3-dimethoxy-2-[(4-methylphenyl)methyl]butan-1-one.

What is the SMILES notation for (2S)-1-[(2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(4-methylphenyl)-1,3,4-oxadiazol-3-yl]-2,3-dimethoxy-2-[(4-methylphenyl)methyl]butan-1-one?

The canonical SMILES for (2S)-1-[(2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(4-methylphenyl)-1,3,4-oxadiazol-3-yl]-2,3-dimethoxy-2-[(4-methylphenyl)methyl]butan-1-one is COC(C)[C@](Cc1ccc(C)cc1)(OC)C(=O)N1N=C(c2cc(F)ccc2F)O[C@@]1(CCCN)c1ccc(C)cc1.

What is the InChIKey of (2S)-1-[(2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(4-methylphenyl)-1,3,4-oxadiazol-3-yl]-2,3-dimethoxy-2-[(4-methylphenyl)methyl]butan-1-one?

The InChIKey is QEHSDJYMFFTYIG-DKJKITOUSA-N. The full InChI is InChI=1S/C32H37F2N3O4/c1-21-7-11-24(12-8-21)20-31(40-5,23(3)39-4)30(38)37-32(17-6-18-35,25-13-9-22(2)10-14-25)41-29(36-37)27-19-26(33)15-16-28(27)34/h7-16,19,23H,6,17-18,20,35H2,1-5H3/t23?,31-,32-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(4-methylphenyl)-1,3,4-oxadiazol-3-yl]-2,3-dimethoxy-2-[(4-methylphenyl)methyl]butan-1-one?

(2S)-1-[(2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(4-methylphenyl)-1,3,4-oxadiazol-3-yl]-2,3-dimethoxy-2-[(4-methylphenyl)methyl]butan-1-one has a molecular weight of 565.66 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(4-methylphenyl)-1,3,4-oxadiazol-3-yl]-2,3-dimethoxy-2-[(4-methylphenyl)methyl]butan-1-one is sourced from PubChem (CID 140598535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).