2-[[3-[(3,5-dimethyl-2,3-dihydro-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid

C37H43N3O9 — CID 123662223

About 2-[[3-[(3,5-dimethyl-2,3-dihydro-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid

2-[[3-[(3,5-dimethyl-2,3-dihydro-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid (PubChem CID 123662223) has the molecular formula C37H43N3O9 and a molecular weight of 673.76 g/mol. Its IUPAC name is 2-[[3-[(3,5-dimethyl-2,3-dihydro-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[3-[(3,5-dimethyl-2,3-dihydro-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
• PubChem CID: 123662223
• Molecular Formula: C37H43N3O9
• Molecular Weight: 673.76 g/mol
• Exact Mass: 673.30
• IUPAC Name: 2-[[3-[(3,5-dimethyl-2,3-dihydro-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
• SMILES: CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)C4=C(C)ONC4C)c3)C(=O)O)cc2OC)cc1
• InChI: InChI=1S/C37H43N3O9/c1-5-6-7-8-9-19-47-29-16-14-26(15-17-29)37(45)48-31-18-13-25(21-32(31)46-4)20-30(36(43)44)39-34(41)27-11-10-12-28(22-27)38-35(42)33-23(2)40-49-24(33)3/h10-18,21-23,30,40H,5-9,19-20H2,1-4H3,(H,38,42)(H,39,41)(H,43,44)
• InChIKey: NHGGVXAYUYEKTG-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 161.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.76
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3,5-dimethyl-2,3-dihydro-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid?

The IUPAC name of 2-[[3-[(3,5-dimethyl-2,3-dihydro-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid (CID 123662223) is 2-[[3-[(3,5-dimethyl-2,3-dihydro-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid.

What is the SMILES notation for 2-[[3-[(3,5-dimethyl-2,3-dihydro-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid?

The canonical SMILES for 2-[[3-[(3,5-dimethyl-2,3-dihydro-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)C4=C(C)ONC4C)c3)C(=O)O)cc2OC)cc1.

What is the InChIKey of 2-[[3-[(3,5-dimethyl-2,3-dihydro-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid?

The InChIKey is NHGGVXAYUYEKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O9/c1-5-6-7-8-9-19-47-29-16-14-26(15-17-29)37(45)48-31-18-13-25(21-32(31)46-4)20-30(36(43)44)39-34(41)27-11-10-12-28(22-27)38-35(42)33-23(2)40-49-24(33)3/h10-18,21-23,30,40H,5-9,19-20H2,1-4H3,(H,38,42)(H,39,41)(H,43,44).

What are the key properties of 2-[[3-[(3,5-dimethyl-2,3-dihydro-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid?

2-[[3-[(3,5-dimethyl-2,3-dihydro-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid has a molecular weight of 673.76 g/mol, XLogP of 5.83, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(3,5-dimethyl-2,3-dihydro-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid is sourced from PubChem (CID 123662223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).