7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-7-carboxyheptyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]octanoic acid

C37H76N2O8Si2 — CID 171814490

About 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-7-carboxyheptyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]octanoic acid

7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-7-carboxyheptyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]octanoic acid (PubChem CID 171814490) has the molecular formula C37H76N2O8Si2 and a molecular weight of 733.19 g/mol. Its IUPAC name is 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-7-carboxyheptyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]octanoic acid.

Molecular Properties

• Compound Name: 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-7-carboxyheptyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]octanoic acid
• PubChem CID: 171814490
• Molecular Formula: C37H76N2O8Si2
• Molecular Weight: 733.19 g/mol
• Exact Mass: 732.51
• IUPAC Name: 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-7-carboxyheptyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]octanoic acid
• SMILES: CC(C)(C)OC(=O)NCCCCN(CC(CCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)CC(CCCCCC(=O)O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C37H76N2O8Si2/c1-35(2,3)45-34(44)38-26-20-21-27-39(28-30(22-16-14-18-24-32(40)41)46-48(10,11)36(4,5)6)29-31(23-17-15-19-25-33(42)43)47-49(12,13)37(7,8)9/h30-31H,14-29H2,1-13H3,(H,38,44)(H,40,41)(H,42,43)
• InChIKey: FOFNYVCSIIKUOG-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 134.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.19
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-7-carboxyheptyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]octanoic acid?

The IUPAC name of 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-7-carboxyheptyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]octanoic acid (CID 171814490) is 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-7-carboxyheptyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]octanoic acid.

What is the SMILES notation for 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-7-carboxyheptyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]octanoic acid?

The canonical SMILES for 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-7-carboxyheptyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]octanoic acid is CC(C)(C)OC(=O)NCCCCN(CC(CCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)CC(CCCCCC(=O)O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-7-carboxyheptyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]octanoic acid?

The InChIKey is FOFNYVCSIIKUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H76N2O8Si2/c1-35(2,3)45-34(44)38-26-20-21-27-39(28-30(22-16-14-18-24-32(40)41)46-48(10,11)36(4,5)6)29-31(23-17-15-19-25-33(42)43)47-49(12,13)37(7,8)9/h30-31H,14-29H2,1-13H3,(H,38,44)(H,40,41)(H,42,43).

What are the key properties of 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-7-carboxyheptyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]octanoic acid?

7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-7-carboxyheptyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]octanoic acid has a molecular weight of 733.19 g/mol, XLogP of 9.44, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-7-carboxyheptyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]octanoic acid is sourced from PubChem (CID 171814490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).