(2S)-3-(3-cyanophenyl)-2-[[4-(iodomethyl)-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid

C26H20IN5O5S — CID 89318237

About (2S)-3-(3-cyanophenyl)-2-[[4-(iodomethyl)-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid

(2S)-3-(3-cyanophenyl)-2-[[4-(iodomethyl)-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid (PubChem CID 89318237) has the molecular formula C26H20IN5O5S and a molecular weight of 641.45 g/mol. Its IUPAC name is (2S)-3-(3-cyanophenyl)-2-[[4-(iodomethyl)-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(3-cyanophenyl)-2-[[4-(iodomethyl)-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid
• PubChem CID: 89318237
• Molecular Formula: C26H20IN5O5S
• Molecular Weight: 641.45 g/mol
• Exact Mass: 641.02
• IUPAC Name: (2S)-3-(3-cyanophenyl)-2-[[4-(iodomethyl)-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid
• SMILES: N#Cc1cccc(C[C@H](NC(=O)c2ccc(CI)cc2NS(=O)(=O)c2cccc3nccnc23)C(=O)O)c1
• InChI: InChI=1S/C26H20IN5O5S/c27-14-17-7-8-19(25(33)31-22(26(34)35)12-16-3-1-4-18(11-16)15-28)21(13-17)32-38(36,37)23-6-2-5-20-24(23)30-10-9-29-20/h1-11,13,22,32H,12,14H2,(H,31,33)(H,34,35)/t22-/m0/s1
• InChIKey: IDIDPKHAVZFRKZ-QFIPXVFZSA-N
• XLogP: 3.66
• TPSA: 162.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.45
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-cyanophenyl)-2-[[4-(iodomethyl)-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(3-cyanophenyl)-2-[[4-(iodomethyl)-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid (CID 89318237) is (2S)-3-(3-cyanophenyl)-2-[[4-(iodomethyl)-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(3-cyanophenyl)-2-[[4-(iodomethyl)-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(3-cyanophenyl)-2-[[4-(iodomethyl)-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid is N#Cc1cccc(C[C@H](NC(=O)c2ccc(CI)cc2NS(=O)(=O)c2cccc3nccnc23)C(=O)O)c1.

What is the InChIKey of (2S)-3-(3-cyanophenyl)-2-[[4-(iodomethyl)-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid?

The InChIKey is IDIDPKHAVZFRKZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H20IN5O5S/c27-14-17-7-8-19(25(33)31-22(26(34)35)12-16-3-1-4-18(11-16)15-28)21(13-17)32-38(36,37)23-6-2-5-20-24(23)30-10-9-29-20/h1-11,13,22,32H,12,14H2,(H,31,33)(H,34,35)/t22-/m0/s1.

What are the key properties of (2S)-3-(3-cyanophenyl)-2-[[4-(iodomethyl)-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid?

(2S)-3-(3-cyanophenyl)-2-[[4-(iodomethyl)-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid has a molecular weight of 641.45 g/mol, XLogP of 3.66, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3-cyanophenyl)-2-[[4-(iodomethyl)-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid is sourced from PubChem (CID 89318237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).