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

C27H32N6O6S — CID 126143935

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

propyl 3-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126143935) has the molecular formula C27H32N6O6S and a molecular weight of 568.66 g/mol. Its IUPAC name is propyl 3-[[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: propyl 3-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 126143935
• Molecular Formula: C27H32N6O6S
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.21
• IUPAC Name: propyl 3-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: CCCOC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3cccc([N+](=O)[O-])c3)C(C)C)n2CC)c1
• InChI: InChI=1S/C27H32N6O6S/c1-5-13-39-26(36)19-10-7-11-20(14-19)28-22(34)16-40-27-31-30-24(32(27)6-2)23(17(3)4)29-25(35)18-9-8-12-21(15-18)33(37)38/h7-12,14-15,17,23H,5-6,13,16H2,1-4H3,(H,28,34)(H,29,35)/t23-/m0/s1
• InChIKey: XMUNQIKKQBEHMC-QHCPKHFHSA-N
• XLogP: 4.63
• TPSA: 158.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	4.63
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 propyl 3-[[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 propyl 3-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126143935) is propyl 3-[[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 propyl 3-[[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 propyl 3-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCCOC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3cccc([N+](=O)[O-])c3)C(C)C)n2CC)c1.

What is the InChIKey of propyl 3-[[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 XMUNQIKKQBEHMC-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H32N6O6S/c1-5-13-39-26(36)19-10-7-11-20(14-19)28-22(34)16-40-27-31-30-24(32(27)6-2)23(17(3)4)29-25(35)18-9-8-12-21(15-18)33(37)38/h7-12,14-15,17,23H,5-6,13,16H2,1-4H3,(H,28,34)(H,29,35)/t23-/m0/s1.

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

propyl 3-[[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 568.66 g/mol, XLogP of 4.63, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 3-[[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 126143935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).