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

C45H46N2O7 — CID 58545598

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

[4-[(2S)-3-oxo-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate (PubChem CID 58545598) has the molecular formula C45H46N2O7 and a molecular weight of 726.87 g/mol. Its IUPAC name is [4-[(2S)-3-oxo-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate.

Molecular Properties

• Compound Name: [4-[(2S)-3-oxo-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate
• PubChem CID: 58545598
• Molecular Formula: C45H46N2O7
• Molecular Weight: 726.87 g/mol
• Exact Mass: 726.33
• IUPAC Name: [4-[(2S)-3-oxo-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate
• SMILES: CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)Cc4ccc(Oc5ccccc5)cc4)cc3)C(C)=O)cc2)cc1
• InChI: InChI=1S/C45H46N2O7/c1-3-4-5-6-10-29-52-38-27-19-36(20-28-38)45(51)54-41-25-13-33(14-26-41)30-42(32(2)48)47-44(50)35-17-21-37(22-18-35)46-43(49)31-34-15-23-40(24-16-34)53-39-11-8-7-9-12-39/h7-9,11-28,42H,3-6,10,29-31H2,1-2H3,(H,46,49)(H,47,50)/t42-/m0/s1
• InChIKey: WDWFCYMVPPGTKF-WBCKFURZSA-N
• XLogP: 9.16
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.87
LogP ≤ 5	9.16
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-(4-phenoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate?

The IUPAC name of [4-[(2S)-3-oxo-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate (CID 58545598) is [4-[(2S)-3-oxo-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate.

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

The canonical SMILES for [4-[(2S)-3-oxo-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)Cc4ccc(Oc5ccccc5)cc4)cc3)C(C)=O)cc2)cc1.

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

The InChIKey is WDWFCYMVPPGTKF-WBCKFURZSA-N. The full InChI is InChI=1S/C45H46N2O7/c1-3-4-5-6-10-29-52-38-27-19-36(20-28-38)45(51)54-41-25-13-33(14-26-41)30-42(32(2)48)47-44(50)35-17-21-37(22-18-35)46-43(49)31-34-15-23-40(24-16-34)53-39-11-8-7-9-12-39/h7-9,11-28,42H,3-6,10,29-31H2,1-2H3,(H,46,49)(H,47,50)/t42-/m0/s1.

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

[4-[(2S)-3-oxo-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate has a molecular weight of 726.87 g/mol, XLogP of 9.16, 19 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-(4-phenoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate is sourced from PubChem (CID 58545598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).