[4-[(2S)-3-oxo-2-[[4-[[2-(2-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate

C46H48N2O7 — CID 58546030

About [4-[(2S)-3-oxo-2-[[4-[[2-(2-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate

[4-[(2S)-3-oxo-2-[[4-[[2-(2-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate (PubChem CID 58546030) has the molecular formula C46H48N2O7 and a molecular weight of 740.90 g/mol. Its IUPAC name is [4-[(2S)-3-oxo-2-[[4-[[2-(2-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate.

Molecular Properties

• Compound Name: [4-[(2S)-3-oxo-2-[[4-[[2-(2-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate
• PubChem CID: 58546030
• Molecular Formula: C46H48N2O7
• Molecular Weight: 740.90 g/mol
• Exact Mass: 740.35
• IUPAC Name: [4-[(2S)-3-oxo-2-[[4-[[2-(2-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate
• SMILES: CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)Cc4ccccc4OCc4ccccc4)cc3)C(C)=O)cc2)cc1
• InChI: InChI=1S/C46H48N2O7/c1-3-4-5-6-12-29-53-40-27-21-37(22-28-40)46(52)55-41-25-17-34(18-26-41)30-42(33(2)49)48-45(51)36-19-23-39(24-20-36)47-44(50)31-38-15-10-11-16-43(38)54-32-35-13-8-7-9-14-35/h7-11,13-28,42H,3-6,12,29-32H2,1-2H3,(H,47,50)(H,48,51)/t42-/m0/s1
• InChIKey: MIMXMCNDFLVNFN-WBCKFURZSA-N
• XLogP: 8.95
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.90
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 [4-[(2S)-3-oxo-2-[[4-[[2-(2-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate?

The IUPAC name of [4-[(2S)-3-oxo-2-[[4-[[2-(2-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate (CID 58546030) is [4-[(2S)-3-oxo-2-[[4-[[2-(2-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate.

What is the SMILES notation for [4-[(2S)-3-oxo-2-[[4-[[2-(2-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate?

The canonical SMILES for [4-[(2S)-3-oxo-2-[[4-[[2-(2-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)Cc4ccccc4OCc4ccccc4)cc3)C(C)=O)cc2)cc1.

What is the InChIKey of [4-[(2S)-3-oxo-2-[[4-[[2-(2-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate?

The InChIKey is MIMXMCNDFLVNFN-WBCKFURZSA-N. The full InChI is InChI=1S/C46H48N2O7/c1-3-4-5-6-12-29-53-40-27-21-37(22-28-40)46(52)55-41-25-17-34(18-26-41)30-42(33(2)49)48-45(51)36-19-23-39(24-20-36)47-44(50)31-38-15-10-11-16-43(38)54-32-35-13-8-7-9-14-35/h7-11,13-28,42H,3-6,12,29-32H2,1-2H3,(H,47,50)(H,48,51)/t42-/m0/s1.

What are the key properties of [4-[(2S)-3-oxo-2-[[4-[[2-(2-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate?

[4-[(2S)-3-oxo-2-[[4-[[2-(2-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate has a molecular weight of 740.90 g/mol, XLogP of 8.95, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-3-oxo-2-[[4-[[2-(2-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate is sourced from PubChem (CID 58546030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).