2-[[2-[[3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(9-methyl-8-oxodecanoyl)amino]hexanoic acid

C37H54N4O7 — CID 171107932

About 2-[[2-[[3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(9-methyl-8-oxodecanoyl)amino]hexanoic acid

2-[[2-[[3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(9-methyl-8-oxodecanoyl)amino]hexanoic acid (PubChem CID 171107932) has the molecular formula C37H54N4O7 and a molecular weight of 666.86 g/mol. Its IUPAC name is 2-[[2-[[3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(9-methyl-8-oxodecanoyl)amino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(9-methyl-8-oxodecanoyl)amino]hexanoic acid
• PubChem CID: 171107932
• Molecular Formula: C37H54N4O7
• Molecular Weight: 666.86 g/mol
• Exact Mass: 666.40
• IUPAC Name: 2-[[2-[[3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(9-methyl-8-oxodecanoyl)amino]hexanoic acid
• SMILES: CNC(Cc1ccc(O)c(C)c1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)CCCCCCC(=O)C(C)C)C(=O)O
• InChI: InChI=1S/C37H54N4O7/c1-25(2)32(42)17-10-5-6-11-18-34(44)39-21-13-12-16-29(37(47)48)40-36(46)31(23-27-14-8-7-9-15-27)41-35(45)30(38-4)24-28-19-20-33(43)26(3)22-28/h7-9,14-15,19-20,22,25,29-31,38,43H,5-6,10-13,16-18,21,23-24H2,1-4H3,(H,39,44)(H,40,46)(H,41,45)(H,47,48)
• InChIKey: DLHDCQFEQWUZCB-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 173.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.86
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	6
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 2-[[2-[[3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(9-methyl-8-oxodecanoyl)amino]hexanoic acid?

The IUPAC name of 2-[[2-[[3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(9-methyl-8-oxodecanoyl)amino]hexanoic acid (CID 171107932) is 2-[[2-[[3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(9-methyl-8-oxodecanoyl)amino]hexanoic acid.

What is the SMILES notation for 2-[[2-[[3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(9-methyl-8-oxodecanoyl)amino]hexanoic acid?

The canonical SMILES for 2-[[2-[[3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(9-methyl-8-oxodecanoyl)amino]hexanoic acid is CNC(Cc1ccc(O)c(C)c1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)CCCCCCC(=O)C(C)C)C(=O)O.

What is the InChIKey of 2-[[2-[[3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(9-methyl-8-oxodecanoyl)amino]hexanoic acid?

The InChIKey is DLHDCQFEQWUZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N4O7/c1-25(2)32(42)17-10-5-6-11-18-34(44)39-21-13-12-16-29(37(47)48)40-36(46)31(23-27-14-8-7-9-15-27)41-35(45)30(38-4)24-28-19-20-33(43)26(3)22-28/h7-9,14-15,19-20,22,25,29-31,38,43H,5-6,10-13,16-18,21,23-24H2,1-4H3,(H,39,44)(H,40,46)(H,41,45)(H,47,48).

What are the key properties of 2-[[2-[[3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(9-methyl-8-oxodecanoyl)amino]hexanoic acid?

2-[[2-[[3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(9-methyl-8-oxodecanoyl)amino]hexanoic acid has a molecular weight of 666.86 g/mol, XLogP of 3.98, 23 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(9-methyl-8-oxodecanoyl)amino]hexanoic acid is sourced from PubChem (CID 171107932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).