(E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide

C37H46F2N4O4 — CID 59057071

About (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide

(E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide (PubChem CID 59057071) has the molecular formula C37H46F2N4O4 and a molecular weight of 648.80 g/mol. Its IUPAC name is (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide
• PubChem CID: 59057071
• Molecular Formula: C37H46F2N4O4
• Molecular Weight: 648.80 g/mol
• Exact Mass: 648.35
• IUPAC Name: (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide
• SMILES: CN(C(=O)/C=C/CC1(N)CCC1)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccc(F)c(F)c1)C(=O)NCC(C)(C)CO
• InChI: InChI=1S/C37H46F2N4O4/c1-36(2,24-44)23-41-34(46)31(21-26-13-15-29(38)30(39)20-26)43(4)35(47)32(22-25-12-14-27-9-5-6-10-28(27)19-25)42(3)33(45)11-7-16-37(40)17-8-18-37/h5-7,9-15,19-20,31-32,44H,8,16-18,21-24,40H2,1-4H3,(H,41,46)/b11-7+/t31-,32-/m1/s1
• InChIKey: QEGKHEWLSKEIDL-VCVZPMJZSA-N
• XLogP: 4.52
• TPSA: 115.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.80
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
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-(3,4-difluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide?

The IUPAC name of (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide (CID 59057071) is (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide.

What is the SMILES notation for (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide?

The canonical SMILES for (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide is CN(C(=O)/C=C/CC1(N)CCC1)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccc(F)c(F)c1)C(=O)NCC(C)(C)CO.

What is the InChIKey of (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide?

The InChIKey is QEGKHEWLSKEIDL-VCVZPMJZSA-N. The full InChI is InChI=1S/C37H46F2N4O4/c1-36(2,24-44)23-41-34(46)31(21-26-13-15-29(38)30(39)20-26)43(4)35(47)32(22-25-12-14-27-9-5-6-10-28(27)19-25)42(3)33(45)11-7-16-37(40)17-8-18-37/h5-7,9-15,19-20,31-32,44H,8,16-18,21-24,40H2,1-4H3,(H,41,46)/b11-7+/t31-,32-/m1/s1.

What are the key properties of (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide?

(E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide has a molecular weight of 648.80 g/mol, XLogP of 4.52, 14 rotatable bonds, 3 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-(3,4-difluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide is sourced from PubChem (CID 59057071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).