[5-[[2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-4-hydroxy-6-phenylhexyl] acetate

C36H47N3O5 — CID 22949342

About [5-[[2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-4-hydroxy-6-phenylhexyl] acetate

[5-[[2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-4-hydroxy-6-phenylhexyl] acetate (PubChem CID 22949342) has the molecular formula C36H47N3O5 and a molecular weight of 601.79 g/mol. Its IUPAC name is [5-[[2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-4-hydroxy-6-phenylhexyl] acetate.

Molecular Properties

• Compound Name: [5-[[2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-4-hydroxy-6-phenylhexyl] acetate
• PubChem CID: 22949342
• Molecular Formula: C36H47N3O5
• Molecular Weight: 601.79 g/mol
• Exact Mass: 601.35
• IUPAC Name: [5-[[2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-4-hydroxy-6-phenylhexyl] acetate
• SMILES: CC(=O)OCCCC(O)C(Cc1ccccc1)N(C)C(=O)C(Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
• InChI: InChI=1S/C36H47N3O5/c1-26(40)44-22-12-17-33(41)31(24-27-13-7-6-8-14-27)39(5)35(43)32(38(4)34(42)18-11-21-36(2,3)37)25-28-19-20-29-15-9-10-16-30(29)23-28/h6-11,13-16,18-20,23,31-33,41H,12,17,21-22,24-25,37H2,1-5H3/b18-11+
• InChIKey: KLOSGURBDNISDC-WOJGMQOQSA-N
• XLogP: 4.67
• TPSA: 113.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.79
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-4-hydroxy-6-phenylhexyl] acetate?

The IUPAC name of [5-[[2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-4-hydroxy-6-phenylhexyl] acetate (CID 22949342) is [5-[[2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-4-hydroxy-6-phenylhexyl] acetate.

What is the SMILES notation for [5-[[2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-4-hydroxy-6-phenylhexyl] acetate?

The canonical SMILES for [5-[[2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-4-hydroxy-6-phenylhexyl] acetate is CC(=O)OCCCC(O)C(Cc1ccccc1)N(C)C(=O)C(Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N.

What is the InChIKey of [5-[[2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-4-hydroxy-6-phenylhexyl] acetate?

The InChIKey is KLOSGURBDNISDC-WOJGMQOQSA-N. The full InChI is InChI=1S/C36H47N3O5/c1-26(40)44-22-12-17-33(41)31(24-27-13-7-6-8-14-27)39(5)35(43)32(38(4)34(42)18-11-21-36(2,3)37)25-28-19-20-29-15-9-10-16-30(29)23-28/h6-11,13-16,18-20,23,31-33,41H,12,17,21-22,24-25,37H2,1-5H3/b18-11+.

What are the key properties of [5-[[2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-4-hydroxy-6-phenylhexyl] acetate?

[5-[[2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-4-hydroxy-6-phenylhexyl] acetate has a molecular weight of 601.79 g/mol, XLogP of 4.67, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-4-hydroxy-6-phenylhexyl] acetate is sourced from PubChem (CID 22949342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).