[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-anilino-5-oxopentanoate

C30H35F2N3O3 — CID 69320561

About [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-anilino-5-oxopentanoate

[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-anilino-5-oxopentanoate (PubChem CID 69320561) has the molecular formula C30H35F2N3O3 and a molecular weight of 523.62 g/mol. Its IUPAC name is [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-anilino-5-oxopentanoate.

Molecular Properties

• Compound Name: [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-anilino-5-oxopentanoate
• PubChem CID: 69320561
• Molecular Formula: C30H35F2N3O3
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.26
• IUPAC Name: [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-anilino-5-oxopentanoate
• SMILES: CCc1cccc(CNCC(OC(=O)CCCC(=O)Nc2ccccc2)C(N)Cc2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C30H35F2N3O3/c1-2-21-8-6-9-22(14-21)19-34-20-28(27(33)17-23-15-24(31)18-25(32)16-23)38-30(37)13-7-12-29(36)35-26-10-4-3-5-11-26/h3-6,8-11,14-16,18,27-28,34H,2,7,12-13,17,19-20,33H2,1H3,(H,35,36)
• InChIKey: WFOSDRSIOFJCGG-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 93.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-anilino-5-oxopentanoate?

The IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-anilino-5-oxopentanoate (CID 69320561) is [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-anilino-5-oxopentanoate.

What is the SMILES notation for [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-anilino-5-oxopentanoate?

The canonical SMILES for [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-anilino-5-oxopentanoate is CCc1cccc(CNCC(OC(=O)CCCC(=O)Nc2ccccc2)C(N)Cc2cc(F)cc(F)c2)c1.

What is the InChIKey of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-anilino-5-oxopentanoate?

The InChIKey is WFOSDRSIOFJCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N3O3/c1-2-21-8-6-9-22(14-21)19-34-20-28(27(33)17-23-15-24(31)18-25(32)16-23)38-30(37)13-7-12-29(36)35-26-10-4-3-5-11-26/h3-6,8-11,14-16,18,27-28,34H,2,7,12-13,17,19-20,33H2,1H3,(H,35,36).

What are the key properties of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-anilino-5-oxopentanoate?

[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-anilino-5-oxopentanoate has a molecular weight of 523.62 g/mol, XLogP of 4.91, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-anilino-5-oxopentanoate is sourced from PubChem (CID 69320561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).