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

C36H46F2N4O4 — CID 20827398

About (E)-5-amino-N-[1-[[3-(3,4-difluorophenyl)-1-(2-hydroxypropylamino)-1-oxopropan-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-(2-hydroxypropylamino)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-5-ethyl-N-methylhept-2-enamide (PubChem CID 20827398) has the molecular formula C36H46F2N4O4 and a molecular weight of 636.78 g/mol. Its IUPAC name is (E)-5-amino-N-[1-[[3-(3,4-difluorophenyl)-1-(2-hydroxypropylamino)-1-oxopropan-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-(2-hydroxypropylamino)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-5-ethyl-N-methylhept-2-enamide
• PubChem CID: 20827398
• Molecular Formula: C36H46F2N4O4
• Molecular Weight: 636.78 g/mol
• Exact Mass: 636.35
• IUPAC Name: (E)-5-amino-N-[1-[[3-(3,4-difluorophenyl)-1-(2-hydroxypropylamino)-1-oxopropan-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)NCC(C)O
• InChI: InChI=1S/C36H46F2N4O4/c1-6-36(39,7-2)18-10-13-33(44)41(4)32(22-25-14-16-27-11-8-9-12-28(27)19-25)35(46)42(5)31(34(45)40-23-24(3)43)21-26-15-17-29(37)30(38)20-26/h8-17,19-20,24,31-32,43H,6-7,18,21-23,39H2,1-5H3,(H,40,45)/b13-10+
• InChIKey: OBGKZVZDLIVQRV-JLHYYAGUSA-N
• XLogP: 4.52
• TPSA: 115.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.78
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)-5-amino-N-[1-[[3-(3,4-difluorophenyl)-1-(2-hydroxypropylamino)-1-oxopropan-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-(2-hydroxypropylamino)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-5-ethyl-N-methylhept-2-enamide (CID 20827398) is (E)-5-amino-N-[1-[[3-(3,4-difluorophenyl)-1-(2-hydroxypropylamino)-1-oxopropan-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-(2-hydroxypropylamino)-1-oxopropan-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-(2-hydroxypropylamino)-1-oxopropan-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)NCC(C)O.

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

The InChIKey is OBGKZVZDLIVQRV-JLHYYAGUSA-N. The full InChI is InChI=1S/C36H46F2N4O4/c1-6-36(39,7-2)18-10-13-33(44)41(4)32(22-25-14-16-27-11-8-9-12-28(27)19-25)35(46)42(5)31(34(45)40-23-24(3)43)21-26-15-17-29(37)30(38)20-26/h8-17,19-20,24,31-32,43H,6-7,18,21-23,39H2,1-5H3,(H,40,45)/b13-10+.

What are the key properties of (E)-5-amino-N-[1-[[3-(3,4-difluorophenyl)-1-(2-hydroxypropylamino)-1-oxopropan-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-(2-hydroxypropylamino)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-5-ethyl-N-methylhept-2-enamide has a molecular weight of 636.78 g/mol, XLogP of 4.52, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-amino-N-[1-[[3-(3,4-difluorophenyl)-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-5-ethyl-N-methylhept-2-enamide is sourced from PubChem (CID 20827398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).