tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate

C32H41N7O9S — CID 170959748

About tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate

tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate (PubChem CID 170959748) has the molecular formula C32H41N7O9S and a molecular weight of 699.79 g/mol. Its IUPAC name is tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate.

Molecular Properties

• Compound Name: tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate
• PubChem CID: 170959748
• Molecular Formula: C32H41N7O9S
• Molecular Weight: 699.79 g/mol
• Exact Mass: 699.27
• IUPAC Name: tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate
• SMILES: CC(C)(C)OC(=O)CCCCCCNC(=O)c1ccc(S(=O)(=O)N(CC#N)C(=O)CCCCCNc2ccc([N+](=O)[O-])c3nonc23)cc1
• InChI: InChI=1S/C32H41N7O9S/c1-32(2,3)47-28(41)12-8-4-5-9-21-35-31(42)23-13-15-24(16-14-23)49(45,46)38(22-19-33)27(40)11-7-6-10-20-34-25-17-18-26(39(43)44)30-29(25)36-48-37-30/h13-18,34H,4-12,20-22H2,1-3H3,(H,35,42)
• InChIKey: MENODHJZECQWAE-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 227.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.79
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'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 tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate?

The IUPAC name of tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate (CID 170959748) is tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate.

What is the SMILES notation for tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate?

The canonical SMILES for tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate is CC(C)(C)OC(=O)CCCCCCNC(=O)c1ccc(S(=O)(=O)N(CC#N)C(=O)CCCCCNc2ccc([N+](=O)[O-])c3nonc23)cc1.

What is the InChIKey of tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate?

The InChIKey is MENODHJZECQWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O9S/c1-32(2,3)47-28(41)12-8-4-5-9-21-35-31(42)23-13-15-24(16-14-23)49(45,46)38(22-19-33)27(40)11-7-6-10-20-34-25-17-18-26(39(43)44)30-29(25)36-48-37-30/h13-18,34H,4-12,20-22H2,1-3H3,(H,35,42).

What are the key properties of tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate?

tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate has a molecular weight of 699.79 g/mol, XLogP of 4.87, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate is sourced from PubChem (CID 170959748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).