(E)-5-[[(2R)-2-hydroxypropyl]amino]-N,5-dimethyl-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide

C33H43N3O3 — CID 10720961

About (E)-5-[[(2R)-2-hydroxypropyl]amino]-N,5-dimethyl-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide

(E)-5-[[(2R)-2-hydroxypropyl]amino]-N,5-dimethyl-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide (PubChem CID 10720961) has the molecular formula C33H43N3O3 and a molecular weight of 529.73 g/mol. Its IUPAC name is (E)-5-[[(2R)-2-hydroxypropyl]amino]-N,5-dimethyl-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide.

Molecular Properties

• Compound Name: (E)-5-[[(2R)-2-hydroxypropyl]amino]-N,5-dimethyl-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
• PubChem CID: 10720961
• Molecular Formula: C33H43N3O3
• Molecular Weight: 529.73 g/mol
• Exact Mass: 529.33
• IUPAC Name: (E)-5-[[(2R)-2-hydroxypropyl]amino]-N,5-dimethyl-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
• SMILES: C[C@@H](O)CNC(C)(C)C/C=C/C(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)CCc1ccccc1
• InChI: InChI=1S/C33H43N3O3/c1-25(37)24-34-33(2,3)20-11-16-31(38)36(5)30(23-27-17-18-28-14-9-10-15-29(28)22-27)32(39)35(4)21-19-26-12-7-6-8-13-26/h6-18,22,25,30,34,37H,19-21,23-24H2,1-5H3/b16-11+/t25-,30-/m1/s1
• InChIKey: PKVGEUCCBFDWEF-YBLZLUOVSA-N
• XLogP: 4.61
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.73
LogP ≤ 5	4.61
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-[[(2R)-2-hydroxypropyl]amino]-N,5-dimethyl-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide?

The IUPAC name of (E)-5-[[(2R)-2-hydroxypropyl]amino]-N,5-dimethyl-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide (CID 10720961) is (E)-5-[[(2R)-2-hydroxypropyl]amino]-N,5-dimethyl-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide.

What is the SMILES notation for (E)-5-[[(2R)-2-hydroxypropyl]amino]-N,5-dimethyl-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide?

The canonical SMILES for (E)-5-[[(2R)-2-hydroxypropyl]amino]-N,5-dimethyl-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide is C[C@@H](O)CNC(C)(C)C/C=C/C(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)CCc1ccccc1.

What is the InChIKey of (E)-5-[[(2R)-2-hydroxypropyl]amino]-N,5-dimethyl-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide?

The InChIKey is PKVGEUCCBFDWEF-YBLZLUOVSA-N. The full InChI is InChI=1S/C33H43N3O3/c1-25(37)24-34-33(2,3)20-11-16-31(38)36(5)30(23-27-17-18-28-14-9-10-15-29(28)22-27)32(39)35(4)21-19-26-12-7-6-8-13-26/h6-18,22,25,30,34,37H,19-21,23-24H2,1-5H3/b16-11+/t25-,30-/m1/s1.

What are the key properties of (E)-5-[[(2R)-2-hydroxypropyl]amino]-N,5-dimethyl-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide?

(E)-5-[[(2R)-2-hydroxypropyl]amino]-N,5-dimethyl-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide has a molecular weight of 529.73 g/mol, XLogP of 4.61, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-[[(2R)-2-hydroxypropyl]amino]-N,5-dimethyl-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide is sourced from PubChem (CID 10720961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).