4-[[7-(2,6-dimethylbenzoyl)oxy-6-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl]amino]-4-oxobutanoic acid

C37H43N3O9 — CID 130345425

About 4-[[7-(2,6-dimethylbenzoyl)oxy-6-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl]amino]-4-oxobutanoic acid

4-[[7-(2,6-dimethylbenzoyl)oxy-6-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl]amino]-4-oxobutanoic acid (PubChem CID 130345425) has the molecular formula C37H43N3O9 and a molecular weight of 673.76 g/mol. Its IUPAC name is 4-[[7-(2,6-dimethylbenzoyl)oxy-6-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[7-(2,6-dimethylbenzoyl)oxy-6-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl]amino]-4-oxobutanoic acid
• PubChem CID: 130345425
• Molecular Formula: C37H43N3O9
• Molecular Weight: 673.76 g/mol
• Exact Mass: 673.30
• IUPAC Name: 4-[[7-(2,6-dimethylbenzoyl)oxy-6-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl]amino]-4-oxobutanoic acid
• SMILES: Cc1cccc(C)c1C(=O)OCC(=O)C(CCCCNC(=O)CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C37H43N3O9/c1-25-12-11-13-26(2)34(25)36(46)48-24-31(41)29(18-9-10-21-38-32(42)19-20-33(43)44)39-35(45)30(22-27-14-5-3-6-15-27)40-37(47)49-23-28-16-7-4-8-17-28/h3-8,11-17,29-30H,9-10,18-24H2,1-2H3,(H,38,42)(H,39,45)(H,40,47)(H,43,44)
• InChIKey: RAUXFFZJOQNZJD-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 177.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.76
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(2,6-dimethylbenzoyl)oxy-6-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[7-(2,6-dimethylbenzoyl)oxy-6-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl]amino]-4-oxobutanoic acid (CID 130345425) is 4-[[7-(2,6-dimethylbenzoyl)oxy-6-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[7-(2,6-dimethylbenzoyl)oxy-6-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[7-(2,6-dimethylbenzoyl)oxy-6-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl]amino]-4-oxobutanoic acid is Cc1cccc(C)c1C(=O)OCC(=O)C(CCCCNC(=O)CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1.

What is the InChIKey of 4-[[7-(2,6-dimethylbenzoyl)oxy-6-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl]amino]-4-oxobutanoic acid?

The InChIKey is RAUXFFZJOQNZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O9/c1-25-12-11-13-26(2)34(25)36(46)48-24-31(41)29(18-9-10-21-38-32(42)19-20-33(43)44)39-35(45)30(22-27-14-5-3-6-15-27)40-37(47)49-23-28-16-7-4-8-17-28/h3-8,11-17,29-30H,9-10,18-24H2,1-2H3,(H,38,42)(H,39,45)(H,40,47)(H,43,44).

What are the key properties of 4-[[7-(2,6-dimethylbenzoyl)oxy-6-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl]amino]-4-oxobutanoic acid?

4-[[7-(2,6-dimethylbenzoyl)oxy-6-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl]amino]-4-oxobutanoic acid has a molecular weight of 673.76 g/mol, XLogP of 4.20, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-(2,6-dimethylbenzoyl)oxy-6-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 130345425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).