(E)-5-amino-N-[1-[[3-(3,4-difluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-5-ethyl-N-methylhept-2-enamide

C41H48F2N4O3 — CID 20827412

About (E)-5-amino-N-[1-[[3-(3,4-difluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-5-ethyl-N-methylhept-2-enamide

(E)-5-amino-N-[1-[[3-(3,4-difluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-5-ethyl-N-methylhept-2-enamide (PubChem CID 20827412) has the molecular formula C41H48F2N4O3 and a molecular weight of 682.86 g/mol. Its IUPAC name is (E)-5-amino-N-[1-[[3-(3,4-difluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-5-ethyl-N-methylhept-2-enamide.

Molecular Properties

• Compound Name: (E)-5-amino-N-[1-[[3-(3,4-difluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-5-ethyl-N-methylhept-2-enamide
• PubChem CID: 20827412
• Molecular Formula: C41H48F2N4O3
• Molecular Weight: 682.86 g/mol
• Exact Mass: 682.37
• IUPAC Name: (E)-5-amino-N-[1-[[3-(3,4-difluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-5-ethyl-N-methylhept-2-enamide
• SMILES: CCC(N)(CC)C/C=C/C(=O)N(C)C(Cc1ccc2ccccc2c1)C(=O)N(C)C(Cc1ccc(F)c(F)c1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C41H48F2N4O3/c1-5-41(44,6-2)23-12-17-38(48)46(3)37(28-30-18-20-32-15-10-11-16-33(32)25-30)40(50)47(4)36(27-31-19-21-34(42)35(43)26-31)39(49)45-24-22-29-13-8-7-9-14-29/h7-21,25-26,36-37H,5-6,22-24,27-28,44H2,1-4H3,(H,45,49)/b17-12+
• InChIKey: IUUYEMIILLILHW-SFQUDFHCSA-N
• XLogP: 6.38
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.86
LogP ≤ 5	6.38
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 (E)-5-amino-N-[1-[[3-(3,4-difluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-5-ethyl-N-methylhept-2-enamide?

The IUPAC name of (E)-5-amino-N-[1-[[3-(3,4-difluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-5-ethyl-N-methylhept-2-enamide (CID 20827412) is (E)-5-amino-N-[1-[[3-(3,4-difluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-5-ethyl-N-methylhept-2-enamide.

What is the SMILES notation for (E)-5-amino-N-[1-[[3-(3,4-difluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-5-ethyl-N-methylhept-2-enamide?

The canonical SMILES for (E)-5-amino-N-[1-[[3-(3,4-difluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-5-ethyl-N-methylhept-2-enamide is CCC(N)(CC)C/C=C/C(=O)N(C)C(Cc1ccc2ccccc2c1)C(=O)N(C)C(Cc1ccc(F)c(F)c1)C(=O)NCCc1ccccc1.

What is the InChIKey of (E)-5-amino-N-[1-[[3-(3,4-difluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-5-ethyl-N-methylhept-2-enamide?

The InChIKey is IUUYEMIILLILHW-SFQUDFHCSA-N. The full InChI is InChI=1S/C41H48F2N4O3/c1-5-41(44,6-2)23-12-17-38(48)46(3)37(28-30-18-20-32-15-10-11-16-33(32)25-30)40(50)47(4)36(27-31-19-21-34(42)35(43)26-31)39(49)45-24-22-29-13-8-7-9-14-29/h7-21,25-26,36-37H,5-6,22-24,27-28,44H2,1-4H3,(H,45,49)/b17-12+.

What are the key properties of (E)-5-amino-N-[1-[[3-(3,4-difluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-5-ethyl-N-methylhept-2-enamide?

(E)-5-amino-N-[1-[[3-(3,4-difluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-5-ethyl-N-methylhept-2-enamide has a molecular weight of 682.86 g/mol, XLogP of 6.38, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-amino-N-[1-[[3-(3,4-difluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-5-ethyl-N-methylhept-2-enamide is sourced from PubChem (CID 20827412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).