(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-thiophen-3-ylacetyl)amino]benzoyl]amino]propanoic acid

C36H38N2O7S — CID 54765072

About (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-thiophen-3-ylacetyl)amino]benzoyl]amino]propanoic acid

(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-thiophen-3-ylacetyl)amino]benzoyl]amino]propanoic acid (PubChem CID 54765072) has the molecular formula C36H38N2O7S and a molecular weight of 642.77 g/mol. Its IUPAC name is (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-thiophen-3-ylacetyl)amino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-thiophen-3-ylacetyl)amino]benzoyl]amino]propanoic acid
• PubChem CID: 54765072
• Molecular Formula: C36H38N2O7S
• Molecular Weight: 642.77 g/mol
• Exact Mass: 642.24
• IUPAC Name: (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-thiophen-3-ylacetyl)amino]benzoyl]amino]propanoic acid
• SMILES: CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)Cc4ccsc4)cc3)C(=O)O)cc2)cc1
• InChI: InChI=1S/C36H38N2O7S/c1-2-3-4-5-6-20-44-30-17-11-28(12-18-30)36(43)45-31-15-7-25(8-16-31)22-32(35(41)42)38-34(40)27-9-13-29(14-10-27)37-33(39)23-26-19-21-46-24-26/h7-19,21,24,32H,2-6,20,22-23H2,1H3,(H,37,39)(H,38,40)(H,41,42)/t32-/m0/s1
• InChIKey: WQYGSVFXHMJGIC-YTTGMZPUSA-N
• XLogP: 6.92
• TPSA: 131.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.77
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	3
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 (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-thiophen-3-ylacetyl)amino]benzoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-thiophen-3-ylacetyl)amino]benzoyl]amino]propanoic acid (CID 54765072) is (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-thiophen-3-ylacetyl)amino]benzoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-thiophen-3-ylacetyl)amino]benzoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-thiophen-3-ylacetyl)amino]benzoyl]amino]propanoic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)Cc4ccsc4)cc3)C(=O)O)cc2)cc1.

What is the InChIKey of (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-thiophen-3-ylacetyl)amino]benzoyl]amino]propanoic acid?

The InChIKey is WQYGSVFXHMJGIC-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H38N2O7S/c1-2-3-4-5-6-20-44-30-17-11-28(12-18-30)36(43)45-31-15-7-25(8-16-31)22-32(35(41)42)38-34(40)27-9-13-29(14-10-27)37-33(39)23-26-19-21-46-24-26/h7-19,21,24,32H,2-6,20,22-23H2,1H3,(H,37,39)(H,38,40)(H,41,42)/t32-/m0/s1.

What are the key properties of (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-thiophen-3-ylacetyl)amino]benzoyl]amino]propanoic acid?

(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-thiophen-3-ylacetyl)amino]benzoyl]amino]propanoic acid has a molecular weight of 642.77 g/mol, XLogP of 6.92, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-thiophen-3-ylacetyl)amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 54765072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).