[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoate

C37H44F2N4O4 — CID 10372035

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoate

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoate (PubChem CID 10372035) has the molecular formula C37H44F2N4O4 and a molecular weight of 646.78 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoate.

Molecular Properties

• Compound Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoate
• PubChem CID: 10372035
• Molecular Formula: C37H44F2N4O4
• Molecular Weight: 646.78 g/mol
• Exact Mass: 646.33
• IUPAC Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoate
• SMILES: CCCN(CCC)C(=O)c1cc(C(=O)O[C@H](CNCc2cccc(CC)c2)[C@@H](N)Cc2cc(F)cc(F)c2)cc(-c2nc(C)co2)c1
• InChI: InChI=1S/C37H44F2N4O4/c1-5-11-43(12-6-2)36(44)29-17-28(35-42-24(4)23-46-35)18-30(19-29)37(45)47-34(22-41-21-26-10-8-9-25(7-3)13-26)33(40)16-27-14-31(38)20-32(39)15-27/h8-10,13-15,17-20,23,33-34,41H,5-7,11-12,16,21-22,40H2,1-4H3/t33-,34+/m0/s1
• InChIKey: UOYYWEXEITVJPM-SZAHLOSFSA-N
• XLogP: 6.64
• TPSA: 110.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.78
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoate?

The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoate (CID 10372035) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoate.

What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoate?

The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoate is CCCN(CCC)C(=O)c1cc(C(=O)O[C@H](CNCc2cccc(CC)c2)[C@@H](N)Cc2cc(F)cc(F)c2)cc(-c2nc(C)co2)c1.

What is the InChIKey of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoate?

The InChIKey is UOYYWEXEITVJPM-SZAHLOSFSA-N. The full InChI is InChI=1S/C37H44F2N4O4/c1-5-11-43(12-6-2)36(44)29-17-28(35-42-24(4)23-46-35)18-30(19-29)37(45)47-34(22-41-21-26-10-8-9-25(7-3)13-26)33(40)16-27-14-31(38)20-32(39)15-27/h8-10,13-15,17-20,23,33-34,41H,5-7,11-12,16,21-22,40H2,1-4H3/t33-,34+/m0/s1.

What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoate?

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoate has a molecular weight of 646.78 g/mol, XLogP of 6.64, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoate is sourced from PubChem (CID 10372035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).