tert-butyl 2-[4-(5,5-dimethyl-2-methylidenehexyl)-7-[[4-[2-(2-oxopyrrolidin-1-yl)oxyprop-2-enyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate

C35H56N4O4 — CID 155110941

About tert-butyl 2-[4-(5,5-dimethyl-2-methylidenehexyl)-7-[[4-[2-(2-oxopyrrolidin-1-yl)oxyprop-2-enyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate

tert-butyl 2-[4-(5,5-dimethyl-2-methylidenehexyl)-7-[[4-[2-(2-oxopyrrolidin-1-yl)oxyprop-2-enyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate (PubChem CID 155110941) has the molecular formula C35H56N4O4 and a molecular weight of 596.86 g/mol. Its IUPAC name is tert-butyl 2-[4-(5,5-dimethyl-2-methylidenehexyl)-7-[[4-[2-(2-oxopyrrolidin-1-yl)oxyprop-2-enyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-(5,5-dimethyl-2-methylidenehexyl)-7-[[4-[2-(2-oxopyrrolidin-1-yl)oxyprop-2-enyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate
• PubChem CID: 155110941
• Molecular Formula: C35H56N4O4
• Molecular Weight: 596.86 g/mol
• Exact Mass: 596.43
• IUPAC Name: tert-butyl 2-[4-(5,5-dimethyl-2-methylidenehexyl)-7-[[4-[2-(2-oxopyrrolidin-1-yl)oxyprop-2-enyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate
• SMILES: C=C(CCC(C)(C)C)CN1CCN(CC(=O)OC(C)(C)C)CCN(Cc2ccc(CC(=C)ON3CCCC3=O)cc2)CC1
• InChI: InChI=1S/C35H56N4O4/c1-28(15-16-34(3,4)5)25-36-18-20-37(21-23-38(22-19-36)27-33(41)42-35(6,7)8)26-31-13-11-30(12-14-31)24-29(2)43-39-17-9-10-32(39)40/h11-14H,1-2,9-10,15-27H2,3-8H3
• InChIKey: DLFGOVUPPRXSSV-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 65.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.86
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(5,5-dimethyl-2-methylidenehexyl)-7-[[4-[2-(2-oxopyrrolidin-1-yl)oxyprop-2-enyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate?

The IUPAC name of tert-butyl 2-[4-(5,5-dimethyl-2-methylidenehexyl)-7-[[4-[2-(2-oxopyrrolidin-1-yl)oxyprop-2-enyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate (CID 155110941) is tert-butyl 2-[4-(5,5-dimethyl-2-methylidenehexyl)-7-[[4-[2-(2-oxopyrrolidin-1-yl)oxyprop-2-enyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[4-(5,5-dimethyl-2-methylidenehexyl)-7-[[4-[2-(2-oxopyrrolidin-1-yl)oxyprop-2-enyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[4-(5,5-dimethyl-2-methylidenehexyl)-7-[[4-[2-(2-oxopyrrolidin-1-yl)oxyprop-2-enyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate is C=C(CCC(C)(C)C)CN1CCN(CC(=O)OC(C)(C)C)CCN(Cc2ccc(CC(=C)ON3CCCC3=O)cc2)CC1.

What is the InChIKey of tert-butyl 2-[4-(5,5-dimethyl-2-methylidenehexyl)-7-[[4-[2-(2-oxopyrrolidin-1-yl)oxyprop-2-enyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate?

The InChIKey is DLFGOVUPPRXSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56N4O4/c1-28(15-16-34(3,4)5)25-36-18-20-37(21-23-38(22-19-36)27-33(41)42-35(6,7)8)26-31-13-11-30(12-14-31)24-29(2)43-39-17-9-10-32(39)40/h11-14H,1-2,9-10,15-27H2,3-8H3.

What are the key properties of tert-butyl 2-[4-(5,5-dimethyl-2-methylidenehexyl)-7-[[4-[2-(2-oxopyrrolidin-1-yl)oxyprop-2-enyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate?

tert-butyl 2-[4-(5,5-dimethyl-2-methylidenehexyl)-7-[[4-[2-(2-oxopyrrolidin-1-yl)oxyprop-2-enyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate has a molecular weight of 596.86 g/mol, XLogP of 5.44, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-(5,5-dimethyl-2-methylidenehexyl)-7-[[4-[2-(2-oxopyrrolidin-1-yl)oxyprop-2-enyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate is sourced from PubChem (CID 155110941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).