(E)-5-amino-N-[1-[(3,6-dihydroxy-1-phenylhexan-2-yl)-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide

C34H45N3O4 — CID 22949346

About (E)-5-amino-N-[1-[(3,6-dihydroxy-1-phenylhexan-2-yl)-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide

(E)-5-amino-N-[1-[(3,6-dihydroxy-1-phenylhexan-2-yl)-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (PubChem CID 22949346) has the molecular formula C34H45N3O4 and a molecular weight of 559.75 g/mol. Its IUPAC name is (E)-5-amino-N-[1-[(3,6-dihydroxy-1-phenylhexan-2-yl)-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide.

Molecular Properties

• Compound Name: (E)-5-amino-N-[1-[(3,6-dihydroxy-1-phenylhexan-2-yl)-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
• PubChem CID: 22949346
• Molecular Formula: C34H45N3O4
• Molecular Weight: 559.75 g/mol
• Exact Mass: 559.34
• IUPAC Name: (E)-5-amino-N-[1-[(3,6-dihydroxy-1-phenylhexan-2-yl)-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
• SMILES: CN(C(=O)/C=C/CC(C)(C)N)C(Cc1ccc2ccccc2c1)C(=O)N(C)C(Cc1ccccc1)C(O)CCCO
• InChI: InChI=1S/C34H45N3O4/c1-34(2,35)20-10-17-32(40)36(3)30(24-26-18-19-27-14-8-9-15-28(27)22-26)33(41)37(4)29(31(39)16-11-21-38)23-25-12-6-5-7-13-25/h5-10,12-15,17-19,22,29-31,38-39H,11,16,20-21,23-24,35H2,1-4H3/b17-10+
• InChIKey: QHQDZNDXOPRQBL-LICLKQGHSA-N
• XLogP: 4.10
• TPSA: 107.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.75
LogP ≤ 5	4.10
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-[(3,6-dihydroxy-1-phenylhexan-2-yl)-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

The IUPAC name of (E)-5-amino-N-[1-[(3,6-dihydroxy-1-phenylhexan-2-yl)-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (CID 22949346) is (E)-5-amino-N-[1-[(3,6-dihydroxy-1-phenylhexan-2-yl)-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide.

What is the SMILES notation for (E)-5-amino-N-[1-[(3,6-dihydroxy-1-phenylhexan-2-yl)-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

The canonical SMILES for (E)-5-amino-N-[1-[(3,6-dihydroxy-1-phenylhexan-2-yl)-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is CN(C(=O)/C=C/CC(C)(C)N)C(Cc1ccc2ccccc2c1)C(=O)N(C)C(Cc1ccccc1)C(O)CCCO.

What is the InChIKey of (E)-5-amino-N-[1-[(3,6-dihydroxy-1-phenylhexan-2-yl)-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

The InChIKey is QHQDZNDXOPRQBL-LICLKQGHSA-N. The full InChI is InChI=1S/C34H45N3O4/c1-34(2,35)20-10-17-32(40)36(3)30(24-26-18-19-27-14-8-9-15-28(27)22-26)33(41)37(4)29(31(39)16-11-21-38)23-25-12-6-5-7-13-25/h5-10,12-15,17-19,22,29-31,38-39H,11,16,20-21,23-24,35H2,1-4H3/b17-10+.

What are the key properties of (E)-5-amino-N-[1-[(3,6-dihydroxy-1-phenylhexan-2-yl)-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

(E)-5-amino-N-[1-[(3,6-dihydroxy-1-phenylhexan-2-yl)-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide has a molecular weight of 559.75 g/mol, XLogP of 4.10, 14 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-[(3,6-dihydroxy-1-phenylhexan-2-yl)-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is sourced from PubChem (CID 22949346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).