4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide

C42H46F2N4O3 — CID 54546505

About 4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide

4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide (PubChem CID 54546505) has the molecular formula C42H46F2N4O3 and a molecular weight of 692.85 g/mol. Its IUPAC name is 4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: 4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide
• PubChem CID: 54546505
• Molecular Formula: C42H46F2N4O3
• Molecular Weight: 692.85 g/mol
• Exact Mass: 692.35
• IUPAC Name: 4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide
• SMILES: CN(C(=O)C=CCC1(N)CCC1)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@H](Cc1ccc(F)c(F)c1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C42H46F2N4O3/c1-47(39(49)15-9-23-42(45)24-10-25-42)38(28-31-16-19-34(20-17-31)33-13-7-4-8-14-33)41(51)48(2)37(29-32-18-21-35(43)36(44)27-32)40(50)46-26-22-30-11-5-3-6-12-30/h3-9,11-21,27,37-38H,10,22-26,28-29,45H2,1-2H3,(H,46,50)/t37-,38-/m1/s1
• InChIKey: ZGWWOWGZWUOPKK-XPSQVAKYSA-N
• XLogP: 6.26
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.85
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide?

The IUPAC name of 4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide (CID 54546505) is 4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide.

What is the SMILES notation for 4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide?

The canonical SMILES for 4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide is CN(C(=O)C=CCC1(N)CCC1)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@H](Cc1ccc(F)c(F)c1)C(=O)NCCc1ccccc1.

What is the InChIKey of 4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide?

The InChIKey is ZGWWOWGZWUOPKK-XPSQVAKYSA-N. The full InChI is InChI=1S/C42H46F2N4O3/c1-47(39(49)15-9-23-42(45)24-10-25-42)38(28-31-16-19-34(20-17-31)33-13-7-4-8-14-33)41(51)48(2)37(29-32-18-21-35(43)36(44)27-32)40(50)46-26-22-30-11-5-3-6-12-30/h3-9,11-21,27,37-38H,10,22-26,28-29,45H2,1-2H3,(H,46,50)/t37-,38-/m1/s1.

What are the key properties of 4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide?

4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide has a molecular weight of 692.85 g/mol, XLogP of 6.26, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide is sourced from PubChem (CID 54546505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).