(2S)-2-(2-benzoylanilino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid

C34H36N2O4S — CID 67320414

About (2S)-2-(2-benzoylanilino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid (PubChem CID 67320414) has the molecular formula C34H36N2O4S and a molecular weight of 568.74 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid
• PubChem CID: 67320414
• Molecular Formula: C34H36N2O4S
• Molecular Weight: 568.74 g/mol
• Exact Mass: 568.24
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid
• SMILES: CCCCCC(=O)CNCc1cc(-c2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cs1
• InChI: InChI=1S/C34H36N2O4S/c1-2-3-5-12-28(37)21-35-22-29-20-27(23-41-29)25-17-15-24(16-18-25)19-32(34(39)40)36-31-14-9-8-13-30(31)33(38)26-10-6-4-7-11-26/h4,6-11,13-18,20,23,32,35-36H,2-3,5,12,19,21-22H2,1H3,(H,39,40)/t32-/m0/s1
• InChIKey: ZUFWBKCMVVOOHB-YTTGMZPUSA-N
• XLogP: 6.99
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.74
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid (CID 67320414) is (2S)-2-(2-benzoylanilino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid is CCCCCC(=O)CNCc1cc(-c2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cs1.

What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid?

The InChIKey is ZUFWBKCMVVOOHB-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H36N2O4S/c1-2-3-5-12-28(37)21-35-22-29-20-27(23-41-29)25-17-15-24(16-18-25)19-32(34(39)40)36-31-14-9-8-13-30(31)33(38)26-10-6-4-7-11-26/h4,6-11,13-18,20,23,32,35-36H,2-3,5,12,19,21-22H2,1H3,(H,39,40)/t32-/m0/s1.

What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid?

(2S)-2-(2-benzoylanilino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid has a molecular weight of 568.74 g/mol, XLogP of 6.99, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-benzoylanilino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 67320414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).