ethane;5-[hexyl(methyl)amino]-3-[[2-[[2-hydroxy-2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid

C29H49N3O7 — CID 142146207

About ethane;5-[hexyl(methyl)amino]-3-[[2-[[2-hydroxy-2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid

ethane;5-[hexyl(methyl)amino]-3-[[2-[[2-hydroxy-2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (PubChem CID 142146207) has the molecular formula C29H49N3O7 and a molecular weight of 551.73 g/mol. Its IUPAC name is ethane;5-[hexyl(methyl)amino]-3-[[2-[[2-hydroxy-2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: ethane;5-[hexyl(methyl)amino]-3-[[2-[[2-hydroxy-2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
• PubChem CID: 142146207
• Molecular Formula: C29H49N3O7
• Molecular Weight: 551.73 g/mol
• Exact Mass: 551.36
• IUPAC Name: ethane;5-[hexyl(methyl)amino]-3-[[2-[[2-hydroxy-2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
• SMILES: CC.CCCCCCN(C)CC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(O)c1cc(C)ccc1OC)C(C)C
• InChI: InChI=1S/C27H43N3O7.C2H6/c1-7-8-9-10-13-30(5)16-21(31)20(15-23(32)33)28-26(35)24(17(2)3)29-27(36)25(34)19-14-18(4)11-12-22(19)37-6;1-2/h11-12,14,17,20,24-25,34H,7-10,13,15-16H2,1-6H3,(H,28,35)(H,29,36)(H,32,33);1-2H3
• InChIKey: LAFPBJZKHMPHIQ-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 145.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.73
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;5-[hexyl(methyl)amino]-3-[[2-[[2-hydroxy-2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

The IUPAC name of ethane;5-[hexyl(methyl)amino]-3-[[2-[[2-hydroxy-2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (CID 142146207) is ethane;5-[hexyl(methyl)amino]-3-[[2-[[2-hydroxy-2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.

What is the SMILES notation for ethane;5-[hexyl(methyl)amino]-3-[[2-[[2-hydroxy-2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

The canonical SMILES for ethane;5-[hexyl(methyl)amino]-3-[[2-[[2-hydroxy-2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is CC.CCCCCCN(C)CC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(O)c1cc(C)ccc1OC)C(C)C.

What is the InChIKey of ethane;5-[hexyl(methyl)amino]-3-[[2-[[2-hydroxy-2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

The InChIKey is LAFPBJZKHMPHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O7.C2H6/c1-7-8-9-10-13-30(5)16-21(31)20(15-23(32)33)28-26(35)24(17(2)3)29-27(36)25(34)19-14-18(4)11-12-22(19)37-6;1-2/h11-12,14,17,20,24-25,34H,7-10,13,15-16H2,1-6H3,(H,28,35)(H,29,36)(H,32,33);1-2H3.

What are the key properties of ethane;5-[hexyl(methyl)amino]-3-[[2-[[2-hydroxy-2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

ethane;5-[hexyl(methyl)amino]-3-[[2-[[2-hydroxy-2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid has a molecular weight of 551.73 g/mol, XLogP of 3.24, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-[hexyl(methyl)amino]-3-[[2-[[2-hydroxy-2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 142146207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).