3-(4-hydroxyphenyl)-2-[[1-[2-[2-[[4-methyl-2-(tetradecanoylamino)pentanoyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

C40H65N5O8 — CID 78162361

About 3-(4-hydroxyphenyl)-2-[[1-[2-[2-[[4-methyl-2-(tetradecanoylamino)pentanoyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

3-(4-hydroxyphenyl)-2-[[1-[2-[2-[[4-methyl-2-(tetradecanoylamino)pentanoyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 78162361) has the molecular formula C40H65N5O8 and a molecular weight of 743.99 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-[[1-[2-[2-[[4-methyl-2-(tetradecanoylamino)pentanoyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(4-hydroxyphenyl)-2-[[1-[2-[2-[[4-methyl-2-(tetradecanoylamino)pentanoyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
• PubChem CID: 78162361
• Molecular Formula: C40H65N5O8
• Molecular Weight: 743.99 g/mol
• Exact Mass: 743.48
• IUPAC Name: 3-(4-hydroxyphenyl)-2-[[1-[2-[2-[[4-methyl-2-(tetradecanoylamino)pentanoyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
• SMILES: CCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C40H65N5O8/c1-6-7-8-9-10-11-12-13-14-15-16-19-35(47)43-32(25-27(2)3)37(49)41-28(4)36(48)42-29(5)39(51)45-24-17-18-34(45)38(50)44-33(40(52)53)26-30-20-22-31(46)23-21-30/h20-23,27-29,32-34,46H,6-19,24-26H2,1-5H3,(H,41,49)(H,42,48)(H,43,47)(H,44,50)(H,52,53)
• InChIKey: ZHNNVGPTQJIHEY-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 194.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.99
LogP ≤ 5	4.74
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 3-(4-hydroxyphenyl)-2-[[1-[2-[2-[[4-methyl-2-(tetradecanoylamino)pentanoyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-(4-hydroxyphenyl)-2-[[1-[2-[2-[[4-methyl-2-(tetradecanoylamino)pentanoyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (CID 78162361) is 3-(4-hydroxyphenyl)-2-[[1-[2-[2-[[4-methyl-2-(tetradecanoylamino)pentanoyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-(4-hydroxyphenyl)-2-[[1-[2-[2-[[4-methyl-2-(tetradecanoylamino)pentanoyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-(4-hydroxyphenyl)-2-[[1-[2-[2-[[4-methyl-2-(tetradecanoylamino)pentanoyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is CCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 3-(4-hydroxyphenyl)-2-[[1-[2-[2-[[4-methyl-2-(tetradecanoylamino)pentanoyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

The InChIKey is ZHNNVGPTQJIHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H65N5O8/c1-6-7-8-9-10-11-12-13-14-15-16-19-35(47)43-32(25-27(2)3)37(49)41-28(4)36(48)42-29(5)39(51)45-24-17-18-34(45)38(50)44-33(40(52)53)26-30-20-22-31(46)23-21-30/h20-23,27-29,32-34,46H,6-19,24-26H2,1-5H3,(H,41,49)(H,42,48)(H,43,47)(H,44,50)(H,52,53).

What are the key properties of 3-(4-hydroxyphenyl)-2-[[1-[2-[2-[[4-methyl-2-(tetradecanoylamino)pentanoyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

3-(4-hydroxyphenyl)-2-[[1-[2-[2-[[4-methyl-2-(tetradecanoylamino)pentanoyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 743.99 g/mol, XLogP of 4.74, 25 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-hydroxyphenyl)-2-[[1-[2-[2-[[4-methyl-2-(tetradecanoylamino)pentanoyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 78162361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).