2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methoxyphenoxy)carbonylamino]benzoyl]amino]acetic acid

C38H40N2O9 — CID 89285069

About 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methoxyphenoxy)carbonylamino]benzoyl]amino]acetic acid

2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methoxyphenoxy)carbonylamino]benzoyl]amino]acetic acid (PubChem CID 89285069) has the molecular formula C38H40N2O9 and a molecular weight of 668.74 g/mol. Its IUPAC name is 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methoxyphenoxy)carbonylamino]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methoxyphenoxy)carbonylamino]benzoyl]amino]acetic acid
• PubChem CID: 89285069
• Molecular Formula: C38H40N2O9
• Molecular Weight: 668.74 g/mol
• Exact Mass: 668.27
• IUPAC Name: 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methoxyphenoxy)carbonylamino]benzoyl]amino]acetic acid
• SMILES: CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Oc4ccc(OC)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C38H40N2O9/c1-3-4-5-6-7-24-47-32-18-12-29(13-19-32)37(44)48-33-16-8-27(9-17-33)25-40(26-35(41)42)36(43)28-10-14-30(15-11-28)39-38(45)49-34-22-20-31(46-2)21-23-34/h8-23H,3-7,24-26H2,1-2H3,(H,39,45)(H,41,42)
• InChIKey: NOOCADUVYSAFNI-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 140.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.74
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
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-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methoxyphenoxy)carbonylamino]benzoyl]amino]acetic acid?

The IUPAC name of 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methoxyphenoxy)carbonylamino]benzoyl]amino]acetic acid (CID 89285069) is 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methoxyphenoxy)carbonylamino]benzoyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methoxyphenoxy)carbonylamino]benzoyl]amino]acetic acid?

The canonical SMILES for 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methoxyphenoxy)carbonylamino]benzoyl]amino]acetic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Oc4ccc(OC)cc4)cc3)cc2)cc1.

What is the InChIKey of 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methoxyphenoxy)carbonylamino]benzoyl]amino]acetic acid?

The InChIKey is NOOCADUVYSAFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O9/c1-3-4-5-6-7-24-47-32-18-12-29(13-19-32)37(44)48-33-16-8-27(9-17-33)25-40(26-35(41)42)36(43)28-10-14-30(15-11-28)39-38(45)49-34-22-20-31(46-2)21-23-34/h8-23H,3-7,24-26H2,1-2H3,(H,39,45)(H,41,42).

What are the key properties of 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methoxyphenoxy)carbonylamino]benzoyl]amino]acetic acid?

2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methoxyphenoxy)carbonylamino]benzoyl]amino]acetic acid has a molecular weight of 668.74 g/mol, XLogP of 7.60, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methoxyphenoxy)carbonylamino]benzoyl]amino]acetic acid is sourced from PubChem (CID 89285069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).