(E)-N-[1-[[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide

C39H50N4O4 — CID 20813796

About (E)-N-[1-[[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide

(E)-N-[1-[[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide (PubChem CID 20813796) has the molecular formula C39H50N4O4 and a molecular weight of 638.85 g/mol. Its IUPAC name is (E)-N-[1-[[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-[[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide
• PubChem CID: 20813796
• Molecular Formula: C39H50N4O4
• Molecular Weight: 638.85 g/mol
• Exact Mass: 638.38
• IUPAC Name: (E)-N-[1-[[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide
• SMILES: CNC(C)(C)C/C=C/C(=O)N(C)C(Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)C(Cc1ccccc1)C(=O)N1CCC(O)CC1
• InChI: InChI=1S/C39H50N4O4/c1-39(2,40-3)24-12-17-36(45)41(4)34(28-30-18-20-32(21-19-30)31-15-10-7-11-16-31)37(46)42(5)35(27-29-13-8-6-9-14-29)38(47)43-25-22-33(44)23-26-43/h6-21,33-35,40,44H,22-28H2,1-5H3/b17-12+
• InChIKey: XXJWCXKFODRSHT-SFQUDFHCSA-N
• XLogP: 4.72
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.85
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
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-[[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide?

The IUPAC name of (E)-N-[1-[[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide (CID 20813796) is (E)-N-[1-[[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide.

What is the SMILES notation for (E)-N-[1-[[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide?

The canonical SMILES for (E)-N-[1-[[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide is CNC(C)(C)C/C=C/C(=O)N(C)C(Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)C(Cc1ccccc1)C(=O)N1CCC(O)CC1.

What is the InChIKey of (E)-N-[1-[[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide?

The InChIKey is XXJWCXKFODRSHT-SFQUDFHCSA-N. The full InChI is InChI=1S/C39H50N4O4/c1-39(2,40-3)24-12-17-36(45)41(4)34(28-30-18-20-32(21-19-30)31-15-10-7-11-16-31)37(46)42(5)35(27-29-13-8-6-9-14-29)38(47)43-25-22-33(44)23-26-43/h6-21,33-35,40,44H,22-28H2,1-5H3/b17-12+.

What are the key properties of (E)-N-[1-[[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide?

(E)-N-[1-[[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide has a molecular weight of 638.85 g/mol, XLogP of 4.72, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-[[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide is sourced from PubChem (CID 20813796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).