(E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide

C41H46FN5O3 — CID 59057214

About (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide

(E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide (PubChem CID 59057214) has the molecular formula C41H46FN5O3 and a molecular weight of 675.85 g/mol. Its IUPAC name is (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide
• PubChem CID: 59057214
• Molecular Formula: C41H46FN5O3
• Molecular Weight: 675.85 g/mol
• Exact Mass: 675.36
• IUPAC Name: (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide
• SMILES: CN(C(=O)/C=C/CC1(N)CCC1)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@H](Cc1ccc(F)cc1)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C41H46FN5O3/c1-46(38(48)10-6-22-41(43)23-7-24-41)37(29-31-11-15-34(16-12-31)33-8-4-3-5-9-33)40(50)47(2)36(28-32-13-17-35(42)18-14-32)39(49)45-27-21-30-19-25-44-26-20-30/h3-6,8-20,25-26,36-37H,7,21-24,27-29,43H2,1-2H3,(H,45,49)/b10-6+/t36-,37-/m1/s1
• InChIKey: YOEIOMDTUQUWAD-BDFBCKGHSA-N
• XLogP: 5.51
• TPSA: 108.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.85
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide?

The IUPAC name of (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide (CID 59057214) is (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide.

What is the SMILES notation for (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide?

The canonical SMILES for (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide is CN(C(=O)/C=C/CC1(N)CCC1)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@H](Cc1ccc(F)cc1)C(=O)NCCc1ccncc1.

What is the InChIKey of (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide?

The InChIKey is YOEIOMDTUQUWAD-BDFBCKGHSA-N. The full InChI is InChI=1S/C41H46FN5O3/c1-46(38(48)10-6-22-41(43)23-7-24-41)37(29-31-11-15-34(16-12-31)33-8-4-3-5-9-33)40(50)47(2)36(28-32-13-17-35(42)18-14-32)39(49)45-27-21-30-19-25-44-26-20-30/h3-6,8-20,25-26,36-37H,7,21-24,27-29,43H2,1-2H3,(H,45,49)/b10-6+/t36-,37-/m1/s1.

What are the key properties of (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide?

(E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide has a molecular weight of 675.85 g/mol, XLogP of 5.51, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide is sourced from PubChem (CID 59057214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).