[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(azepane-1-carbonyl)-5-methylbenzoate

C34H41F2N3O3 — CID 69323095

About [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(azepane-1-carbonyl)-5-methylbenzoate

[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(azepane-1-carbonyl)-5-methylbenzoate (PubChem CID 69323095) has the molecular formula C34H41F2N3O3 and a molecular weight of 577.72 g/mol. Its IUPAC name is [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(azepane-1-carbonyl)-5-methylbenzoate.

Molecular Properties

• Compound Name: [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(azepane-1-carbonyl)-5-methylbenzoate
• PubChem CID: 69323095
• Molecular Formula: C34H41F2N3O3
• Molecular Weight: 577.72 g/mol
• Exact Mass: 577.31
• IUPAC Name: [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(azepane-1-carbonyl)-5-methylbenzoate
• SMILES: CCc1cccc(CNCC(OC(=O)c2cc(C)cc(C(=O)N3CCCCCC3)c2)C(N)Cc2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C34H41F2N3O3/c1-3-24-9-8-10-25(15-24)21-38-22-32(31(37)18-26-16-29(35)20-30(36)17-26)42-34(41)28-14-23(2)13-27(19-28)33(40)39-11-6-4-5-7-12-39/h8-10,13-17,19-20,31-32,38H,3-7,11-12,18,21-22,37H2,1-2H3
• InChIKey: NIHWRPBWLMDEMB-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 84.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.72
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
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] 3-(azepane-1-carbonyl)-5-methylbenzoate?

The IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(azepane-1-carbonyl)-5-methylbenzoate (CID 69323095) is [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(azepane-1-carbonyl)-5-methylbenzoate.

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

The canonical SMILES for [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(azepane-1-carbonyl)-5-methylbenzoate is CCc1cccc(CNCC(OC(=O)c2cc(C)cc(C(=O)N3CCCCCC3)c2)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] 3-(azepane-1-carbonyl)-5-methylbenzoate?

The InChIKey is NIHWRPBWLMDEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F2N3O3/c1-3-24-9-8-10-25(15-24)21-38-22-32(31(37)18-26-16-29(35)20-30(36)17-26)42-34(41)28-14-23(2)13-27(19-28)33(40)39-11-6-4-5-7-12-39/h8-10,13-17,19-20,31-32,38H,3-7,11-12,18,21-22,37H2,1-2H3.

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

[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(azepane-1-carbonyl)-5-methylbenzoate has a molecular weight of 577.72 g/mol, XLogP of 5.74, 11 rotatable bonds, 2 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] 3-(azepane-1-carbonyl)-5-methylbenzoate is sourced from PubChem (CID 69323095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).