3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-1-oxohexan-2-yl]amino]benzoyl]amino]propanoic acid

C30H31N3O5 — CID 146239959

About 3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-1-oxohexan-2-yl]amino]benzoyl]amino]propanoic acid

3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-1-oxohexan-2-yl]amino]benzoyl]amino]propanoic acid (PubChem CID 146239959) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is 3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-1-oxohexan-2-yl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-1-oxohexan-2-yl]amino]benzoyl]amino]propanoic acid
• PubChem CID: 146239959
• Molecular Formula: C30H31N3O5
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.23
• IUPAC Name: 3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-1-oxohexan-2-yl]amino]benzoyl]amino]propanoic acid
• SMILES: CCCC[C@H](Nc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)Nc1ccc(-c2cc3ccccc3o2)cc1
• InChI: InChI=1S/C30H31N3O5/c1-2-3-7-25(32-23-15-11-21(12-16-23)29(36)31-18-17-28(34)35)30(37)33-24-13-9-20(10-14-24)27-19-22-6-4-5-8-26(22)38-27/h4-6,8-16,19,25,32H,2-3,7,17-18H2,1H3,(H,31,36)(H,33,37)(H,34,35)/t25-/m0/s1
• InChIKey: ZFJUANGQHLGHDK-VWLOTQADSA-N
• XLogP: 5.91
• TPSA: 120.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-1-oxohexan-2-yl]amino]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-1-oxohexan-2-yl]amino]benzoyl]amino]propanoic acid (CID 146239959) is 3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-1-oxohexan-2-yl]amino]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-1-oxohexan-2-yl]amino]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-1-oxohexan-2-yl]amino]benzoyl]amino]propanoic acid is CCCC[C@H](Nc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)Nc1ccc(-c2cc3ccccc3o2)cc1.

What is the InChIKey of 3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-1-oxohexan-2-yl]amino]benzoyl]amino]propanoic acid?

The InChIKey is ZFJUANGQHLGHDK-VWLOTQADSA-N. The full InChI is InChI=1S/C30H31N3O5/c1-2-3-7-25(32-23-15-11-21(12-16-23)29(36)31-18-17-28(34)35)30(37)33-24-13-9-20(10-14-24)27-19-22-6-4-5-8-26(22)38-27/h4-6,8-16,19,25,32H,2-3,7,17-18H2,1H3,(H,31,36)(H,33,37)(H,34,35)/t25-/m0/s1.

What are the key properties of 3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-1-oxohexan-2-yl]amino]benzoyl]amino]propanoic acid?

3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-1-oxohexan-2-yl]amino]benzoyl]amino]propanoic acid has a molecular weight of 513.59 g/mol, XLogP of 5.91, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-1-oxohexan-2-yl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146239959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).