(E)-N-[1-[[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,5-dimethyl-5-(methylamino)hex-2-enamide

C37H48F2N4O4 — CID 20827513

About (E)-N-[1-[[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,5-dimethyl-5-(methylamino)hex-2-enamide

(E)-N-[1-[[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,5-dimethyl-5-(methylamino)hex-2-enamide (PubChem CID 20827513) has the molecular formula C37H48F2N4O4 and a molecular weight of 650.81 g/mol. Its IUPAC name is (E)-N-[1-[[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,5-dimethyl-5-(methylamino)hex-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-[[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,5-dimethyl-5-(methylamino)hex-2-enamide
• PubChem CID: 20827513
• Molecular Formula: C37H48F2N4O4
• Molecular Weight: 650.81 g/mol
• Exact Mass: 650.36
• IUPAC Name: (E)-N-[1-[[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,5-dimethyl-5-(methylamino)hex-2-enamide
• SMILES: CNC(C)(C)C/C=C/C(=O)N(C)C(Cc1ccc2ccccc2c1)C(=O)N(C)C(Cc1ccc(F)c(F)c1)C(=O)NCC(C)(C)CO
• InChI: InChI=1S/C37H48F2N4O4/c1-36(2,24-44)23-41-34(46)31(21-26-15-17-29(38)30(39)20-26)43(7)35(47)32(42(6)33(45)13-10-18-37(3,4)40-5)22-25-14-16-27-11-8-9-12-28(27)19-25/h8-17,19-20,31-32,40,44H,18,21-24H2,1-7H3,(H,41,46)/b13-10+
• InChIKey: NEDZTEZWJFLRMG-JLHYYAGUSA-N
• XLogP: 4.64
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.81
LogP ≤ 5	4.64
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)-N-[1-[[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,5-dimethyl-5-(methylamino)hex-2-enamide?

The IUPAC name of (E)-N-[1-[[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,5-dimethyl-5-(methylamino)hex-2-enamide (CID 20827513) is (E)-N-[1-[[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,5-dimethyl-5-(methylamino)hex-2-enamide.

What is the SMILES notation for (E)-N-[1-[[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,5-dimethyl-5-(methylamino)hex-2-enamide?

The canonical SMILES for (E)-N-[1-[[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,5-dimethyl-5-(methylamino)hex-2-enamide is CNC(C)(C)C/C=C/C(=O)N(C)C(Cc1ccc2ccccc2c1)C(=O)N(C)C(Cc1ccc(F)c(F)c1)C(=O)NCC(C)(C)CO.

What is the InChIKey of (E)-N-[1-[[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,5-dimethyl-5-(methylamino)hex-2-enamide?

The InChIKey is NEDZTEZWJFLRMG-JLHYYAGUSA-N. The full InChI is InChI=1S/C37H48F2N4O4/c1-36(2,24-44)23-41-34(46)31(21-26-15-17-29(38)30(39)20-26)43(7)35(47)32(42(6)33(45)13-10-18-37(3,4)40-5)22-25-14-16-27-11-8-9-12-28(27)19-25/h8-17,19-20,31-32,40,44H,18,21-24H2,1-7H3,(H,41,46)/b13-10+.

What are the key properties of (E)-N-[1-[[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,5-dimethyl-5-(methylamino)hex-2-enamide?

(E)-N-[1-[[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,5-dimethyl-5-(methylamino)hex-2-enamide has a molecular weight of 650.81 g/mol, XLogP of 4.64, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-[[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,5-dimethyl-5-(methylamino)hex-2-enamide is sourced from PubChem (CID 20827513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).