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

C36H38F2N4O4 — CID 10326641

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

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethynylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate (PubChem CID 10326641) has the molecular formula C36H38F2N4O4 and a molecular weight of 628.72 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethynylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate.

Molecular Properties

• Compound Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethynylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate
• PubChem CID: 10326641
• Molecular Formula: C36H38F2N4O4
• Molecular Weight: 628.72 g/mol
• Exact Mass: 628.29
• IUPAC Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethynylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate
• SMILES: C#Cc1cccc(CNC[C@@H](OC(=O)c2cc(C(=O)N(CCC)CCC)cc(-c3ncco3)c2)[C@@H](N)Cc2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C36H38F2N4O4/c1-4-11-42(12-5-2)35(43)28-18-27(34-41-10-13-45-34)19-29(20-28)36(44)46-33(23-40-22-25-9-7-8-24(6-3)14-25)32(39)17-26-15-30(37)21-31(38)16-26/h3,7-10,13-16,18-21,32-33,40H,4-5,11-12,17,22-23,39H2,1-2H3/t32-,33+/m0/s1
• InChIKey: GJFWDTBXPICIST-JHOUSYSJSA-N
• XLogP: 5.75
• TPSA: 110.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.72
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethynylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate (CID 10326641) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethynylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate.

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

The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethynylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate is C#Cc1cccc(CNC[C@@H](OC(=O)c2cc(C(=O)N(CCC)CCC)cc(-c3ncco3)c2)[C@@H](N)Cc2cc(F)cc(F)c2)c1.

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

The InChIKey is GJFWDTBXPICIST-JHOUSYSJSA-N. The full InChI is InChI=1S/C36H38F2N4O4/c1-4-11-42(12-5-2)35(43)28-18-27(34-41-10-13-45-34)19-29(20-28)36(44)46-33(23-40-22-25-9-7-8-24(6-3)14-25)32(39)17-26-15-30(37)21-31(38)16-26/h3,7-10,13-16,18-21,32-33,40H,4-5,11-12,17,22-23,39H2,1-2H3/t32-,33+/m0/s1.

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

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethynylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate has a molecular weight of 628.72 g/mol, XLogP of 5.75, 15 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-ethynylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate is sourced from PubChem (CID 10326641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).