2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid

C42H47N3O9 — CID 76818980

About 2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid

2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 76818980) has the molecular formula C42H47N3O9 and a molecular weight of 737.85 g/mol. Its IUPAC name is 2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid
• PubChem CID: 76818980
• Molecular Formula: C42H47N3O9
• Molecular Weight: 737.85 g/mol
• Exact Mass: 737.33
• IUPAC Name: 2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid
• SMILES: CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)C(=O)NC(C)C(=O)O)cc2)cc1
• InChI: InChI=1S/C42H47N3O9/c1-4-5-6-7-8-25-53-35-23-15-32(16-24-35)42(51)54-36-21-11-29(12-22-36)26-37(40(48)43-28(2)41(49)50)45-39(47)31-13-17-33(18-14-31)44-38(46)27-30-9-19-34(52-3)20-10-30/h9-24,28,37H,4-8,25-27H2,1-3H3,(H,43,48)(H,44,46)(H,45,47)(H,49,50)
• InChIKey: AEUWNPNHLFEKTB-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 169.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.85
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid?

The IUPAC name of 2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid (CID 76818980) is 2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)C(=O)NC(C)C(=O)O)cc2)cc1.

What is the InChIKey of 2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid?

The InChIKey is AEUWNPNHLFEKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N3O9/c1-4-5-6-7-8-25-53-35-23-15-32(16-24-35)42(51)54-36-21-11-29(12-22-36)26-37(40(48)43-28(2)41(49)50)45-39(47)31-13-17-33(18-14-31)44-38(46)27-30-9-19-34(52-3)20-10-30/h9-24,28,37H,4-8,25-27H2,1-3H3,(H,43,48)(H,44,46)(H,45,47)(H,49,50).

What are the key properties of 2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid?

2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 737.85 g/mol, XLogP of 6.38, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 76818980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).