[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[bis(prop-2-enyl)carbamoyl]-5-methylbenzoate

C34H39F2N3O3 — CID 69321822

About [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[bis(prop-2-enyl)carbamoyl]-5-methylbenzoate

[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[bis(prop-2-enyl)carbamoyl]-5-methylbenzoate (PubChem CID 69321822) has the molecular formula C34H39F2N3O3 and a molecular weight of 575.70 g/mol. Its IUPAC name is [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[bis(prop-2-enyl)carbamoyl]-5-methylbenzoate.

Molecular Properties

• Compound Name: [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[bis(prop-2-enyl)carbamoyl]-5-methylbenzoate
• PubChem CID: 69321822
• Molecular Formula: C34H39F2N3O3
• Molecular Weight: 575.70 g/mol
• Exact Mass: 575.30
• IUPAC Name: [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[bis(prop-2-enyl)carbamoyl]-5-methylbenzoate
• SMILES: C=CCN(CC=C)C(=O)c1cc(C)cc(C(=O)OC(CNCc2cccc(CC)c2)C(N)Cc2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C34H39F2N3O3/c1-5-11-39(12-6-2)33(40)27-13-23(4)14-28(19-27)34(41)42-32(22-38-21-25-10-8-9-24(7-3)15-25)31(37)18-26-16-29(35)20-30(36)17-26/h5-6,8-10,13-17,19-20,31-32,38H,1-2,7,11-12,18,21-22,37H2,3-4H3
• InChIKey: BLQZXHLLGHQJPY-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 84.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.70
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[bis(prop-2-enyl)carbamoyl]-5-methylbenzoate?

The IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[bis(prop-2-enyl)carbamoyl]-5-methylbenzoate (CID 69321822) is [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[bis(prop-2-enyl)carbamoyl]-5-methylbenzoate.

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

The canonical SMILES for [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[bis(prop-2-enyl)carbamoyl]-5-methylbenzoate is C=CCN(CC=C)C(=O)c1cc(C)cc(C(=O)OC(CNCc2cccc(CC)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-[bis(prop-2-enyl)carbamoyl]-5-methylbenzoate?

The InChIKey is BLQZXHLLGHQJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F2N3O3/c1-5-11-39(12-6-2)33(40)27-13-23(4)14-28(19-27)34(41)42-32(22-38-21-25-10-8-9-24(7-3)15-25)31(37)18-26-16-29(35)20-30(36)17-26/h5-6,8-10,13-17,19-20,31-32,38H,1-2,7,11-12,18,21-22,37H2,3-4H3.

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

[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[bis(prop-2-enyl)carbamoyl]-5-methylbenzoate has a molecular weight of 575.70 g/mol, XLogP of 5.54, 15 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-[bis(prop-2-enyl)carbamoyl]-5-methylbenzoate is sourced from PubChem (CID 69321822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).