ethyl 4-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C26H30N6O6S — CID 126155231

About ethyl 4-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126155231) has the molecular formula C26H30N6O6S and a molecular weight of 554.63 g/mol. Its IUPAC name is ethyl 4-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 126155231
• Molecular Formula: C26H30N6O6S
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.19
• IUPAC Name: ethyl 4-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3cccc([N+](=O)[O-])c3)C(C)C)n2CC)cc1
• InChI: InChI=1S/C26H30N6O6S/c1-5-31-23(22(16(3)4)28-24(34)18-8-7-9-20(14-18)32(36)37)29-30-26(31)39-15-21(33)27-19-12-10-17(11-13-19)25(35)38-6-2/h7-14,16,22H,5-6,15H2,1-4H3,(H,27,33)(H,28,34)/t22-/m0/s1
• InChIKey: UUYXLNJSGVCSBM-QFIPXVFZSA-N
• XLogP: 4.24
• TPSA: 158.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126155231) is ethyl 4-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3cccc([N+](=O)[O-])c3)C(C)C)n2CC)cc1.

What is the InChIKey of ethyl 4-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The InChIKey is UUYXLNJSGVCSBM-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30N6O6S/c1-5-31-23(22(16(3)4)28-24(34)18-8-7-9-20(14-18)32(36)37)29-30-26(31)39-15-21(33)27-19-12-10-17(11-13-19)25(35)38-6-2/h7-14,16,22H,5-6,15H2,1-4H3,(H,27,33)(H,28,34)/t22-/m0/s1.

What are the key properties of ethyl 4-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

ethyl 4-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 554.63 g/mol, XLogP of 4.24, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126155231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).