[(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-4-(2-butyl-1,3-dioxolan-2-yl)-2-(methylcarbamoylamino)butanoate

C32H46F2N4O5 — CID 90884486

About [(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-4-(2-butyl-1,3-dioxolan-2-yl)-2-(methylcarbamoylamino)butanoate

[(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-4-(2-butyl-1,3-dioxolan-2-yl)-2-(methylcarbamoylamino)butanoate (PubChem CID 90884486) has the molecular formula C32H46F2N4O5 and a molecular weight of 604.74 g/mol. Its IUPAC name is [(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-4-(2-butyl-1,3-dioxolan-2-yl)-2-(methylcarbamoylamino)butanoate.

Molecular Properties

• Compound Name: [(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-4-(2-butyl-1,3-dioxolan-2-yl)-2-(methylcarbamoylamino)butanoate
• PubChem CID: 90884486
• Molecular Formula: C32H46F2N4O5
• Molecular Weight: 604.74 g/mol
• Exact Mass: 604.34
• IUPAC Name: [(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-4-(2-butyl-1,3-dioxolan-2-yl)-2-(methylcarbamoylamino)butanoate
• SMILES: CCCCC1(CC[C@@H](NC(=O)NC)C(=O)O[C@H](CNCc2cccc(CC)c2)C(N)Cc2cc(F)cc(F)c2)OCCO1
• InChI: InChI=1S/C32H46F2N4O5/c1-4-6-11-32(41-13-14-42-32)12-10-28(38-31(40)36-3)30(39)43-29(21-37-20-23-9-7-8-22(5-2)15-23)27(35)18-24-16-25(33)19-26(34)17-24/h7-9,15-17,19,27-29,37H,4-6,10-14,18,20-21,35H2,1-3H3,(H2,36,38,40)/t27?,28-,29-/m1/s1
• InChIKey: KWAMMGJRDLOCDN-NPQGXCPKSA-N
• XLogP: 4.11
• TPSA: 123.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.74
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-4-(2-butyl-1,3-dioxolan-2-yl)-2-(methylcarbamoylamino)butanoate?

The IUPAC name of [(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-4-(2-butyl-1,3-dioxolan-2-yl)-2-(methylcarbamoylamino)butanoate (CID 90884486) is [(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-4-(2-butyl-1,3-dioxolan-2-yl)-2-(methylcarbamoylamino)butanoate.

What is the SMILES notation for [(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-4-(2-butyl-1,3-dioxolan-2-yl)-2-(methylcarbamoylamino)butanoate?

The canonical SMILES for [(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-4-(2-butyl-1,3-dioxolan-2-yl)-2-(methylcarbamoylamino)butanoate is CCCCC1(CC[C@@H](NC(=O)NC)C(=O)O[C@H](CNCc2cccc(CC)c2)C(N)Cc2cc(F)cc(F)c2)OCCO1.

What is the InChIKey of [(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-4-(2-butyl-1,3-dioxolan-2-yl)-2-(methylcarbamoylamino)butanoate?

The InChIKey is KWAMMGJRDLOCDN-NPQGXCPKSA-N. The full InChI is InChI=1S/C32H46F2N4O5/c1-4-6-11-32(41-13-14-42-32)12-10-28(38-31(40)36-3)30(39)43-29(21-37-20-23-9-7-8-22(5-2)15-23)27(35)18-24-16-25(33)19-26(34)17-24/h7-9,15-17,19,27-29,37H,4-6,10-14,18,20-21,35H2,1-3H3,(H2,36,38,40)/t27?,28-,29-/m1/s1.

What are the key properties of [(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-4-(2-butyl-1,3-dioxolan-2-yl)-2-(methylcarbamoylamino)butanoate?

[(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-4-(2-butyl-1,3-dioxolan-2-yl)-2-(methylcarbamoylamino)butanoate has a molecular weight of 604.74 g/mol, XLogP of 4.11, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-4-(2-butyl-1,3-dioxolan-2-yl)-2-(methylcarbamoylamino)butanoate is sourced from PubChem (CID 90884486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).