tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]-7-[2-[[2-(2-nitroimidazol-1-yl)acetyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetate

C26H43N7O7 — CID 141450133

About tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]-7-[2-[[2-(2-nitroimidazol-1-yl)acetyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetate

tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]-7-[2-[[2-(2-nitroimidazol-1-yl)acetyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetate (PubChem CID 141450133) has the molecular formula C26H43N7O7 and a molecular weight of 565.67 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]-7-[2-[[2-(2-nitroimidazol-1-yl)acetyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]-7-[2-[[2-(2-nitroimidazol-1-yl)acetyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetate
• PubChem CID: 141450133
• Molecular Formula: C26H43N7O7
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.32
• IUPAC Name: tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]-7-[2-[[2-(2-nitroimidazol-1-yl)acetyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetate
• SMILES: CC(C)(C)OC(=O)CN1CCN(CCNC(=O)Cn2ccnc2[N+](=O)[O-])CCN(CC(=C=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C26H43N7O7/c1-25(2,3)39-21(20-34)17-30-13-11-29(12-14-31(16-15-30)19-23(36)40-26(4,5)6)9-7-27-22(35)18-32-10-8-28-24(32)33(37)38/h8,10H,7,9,11-19H2,1-6H3,(H,27,35)
• InChIKey: DWDRNNMJCNDPSV-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 152.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'ketene', '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 2-[4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]-7-[2-[[2-(2-nitroimidazol-1-yl)acetyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetate?

The IUPAC name of tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]-7-[2-[[2-(2-nitroimidazol-1-yl)acetyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetate (CID 141450133) is tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]-7-[2-[[2-(2-nitroimidazol-1-yl)acetyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]-7-[2-[[2-(2-nitroimidazol-1-yl)acetyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]-7-[2-[[2-(2-nitroimidazol-1-yl)acetyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN(CCNC(=O)Cn2ccnc2[N+](=O)[O-])CCN(CC(=C=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]-7-[2-[[2-(2-nitroimidazol-1-yl)acetyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetate?

The InChIKey is DWDRNNMJCNDPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N7O7/c1-25(2,3)39-21(20-34)17-30-13-11-29(12-14-31(16-15-30)19-23(36)40-26(4,5)6)9-7-27-22(35)18-32-10-8-28-24(32)33(37)38/h8,10H,7,9,11-19H2,1-6H3,(H,27,35).

What are the key properties of tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]-7-[2-[[2-(2-nitroimidazol-1-yl)acetyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetate?

tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]-7-[2-[[2-(2-nitroimidazol-1-yl)acetyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetate has a molecular weight of 565.67 g/mol, XLogP of 0.70, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]-7-[2-[[2-(2-nitroimidazol-1-yl)acetyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetate is sourced from PubChem (CID 141450133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).