tert-butyl 4-[methoxy(methyl)amino]-4-oxo-3-[[2-[2-[2-tri(propan-2-yl)silyloxynaphthalen-1-yl]ethoxy]phenyl]sulfonylamino]butanoate

C37H54N2O8SSi — CID 86588230

About tert-butyl 4-[methoxy(methyl)amino]-4-oxo-3-[[2-[2-[2-tri(propan-2-yl)silyloxynaphthalen-1-yl]ethoxy]phenyl]sulfonylamino]butanoate

tert-butyl 4-[methoxy(methyl)amino]-4-oxo-3-[[2-[2-[2-tri(propan-2-yl)silyloxynaphthalen-1-yl]ethoxy]phenyl]sulfonylamino]butanoate (PubChem CID 86588230) has the molecular formula C37H54N2O8SSi and a molecular weight of 715.00 g/mol. Its IUPAC name is tert-butyl 4-[methoxy(methyl)amino]-4-oxo-3-[[2-[2-[2-tri(propan-2-yl)silyloxynaphthalen-1-yl]ethoxy]phenyl]sulfonylamino]butanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[methoxy(methyl)amino]-4-oxo-3-[[2-[2-[2-tri(propan-2-yl)silyloxynaphthalen-1-yl]ethoxy]phenyl]sulfonylamino]butanoate
• PubChem CID: 86588230
• Molecular Formula: C37H54N2O8SSi
• Molecular Weight: 715.00 g/mol
• Exact Mass: 714.34
• IUPAC Name: tert-butyl 4-[methoxy(methyl)amino]-4-oxo-3-[[2-[2-[2-tri(propan-2-yl)silyloxynaphthalen-1-yl]ethoxy]phenyl]sulfonylamino]butanoate
• SMILES: CON(C)C(=O)C(CC(=O)OC(C)(C)C)NS(=O)(=O)c1ccccc1OCCc1c(O[Si](C(C)C)(C(C)C)C(C)C)ccc2ccccc12
• InChI: InChI=1S/C37H54N2O8SSi/c1-25(2)49(26(3)4,27(5)6)47-32-21-20-28-16-12-13-17-29(28)30(32)22-23-45-33-18-14-15-19-34(33)48(42,43)38-31(36(41)39(10)44-11)24-35(40)46-37(7,8)9/h12-21,25-27,31,38H,22-24H2,1-11H3
• InChIKey: ZCNDJIKUCCFSBH-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.00
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[methoxy(methyl)amino]-4-oxo-3-[[2-[2-[2-tri(propan-2-yl)silyloxynaphthalen-1-yl]ethoxy]phenyl]sulfonylamino]butanoate?

The IUPAC name of tert-butyl 4-[methoxy(methyl)amino]-4-oxo-3-[[2-[2-[2-tri(propan-2-yl)silyloxynaphthalen-1-yl]ethoxy]phenyl]sulfonylamino]butanoate (CID 86588230) is tert-butyl 4-[methoxy(methyl)amino]-4-oxo-3-[[2-[2-[2-tri(propan-2-yl)silyloxynaphthalen-1-yl]ethoxy]phenyl]sulfonylamino]butanoate.

What is the SMILES notation for tert-butyl 4-[methoxy(methyl)amino]-4-oxo-3-[[2-[2-[2-tri(propan-2-yl)silyloxynaphthalen-1-yl]ethoxy]phenyl]sulfonylamino]butanoate?

The canonical SMILES for tert-butyl 4-[methoxy(methyl)amino]-4-oxo-3-[[2-[2-[2-tri(propan-2-yl)silyloxynaphthalen-1-yl]ethoxy]phenyl]sulfonylamino]butanoate is CON(C)C(=O)C(CC(=O)OC(C)(C)C)NS(=O)(=O)c1ccccc1OCCc1c(O[Si](C(C)C)(C(C)C)C(C)C)ccc2ccccc12.

What is the InChIKey of tert-butyl 4-[methoxy(methyl)amino]-4-oxo-3-[[2-[2-[2-tri(propan-2-yl)silyloxynaphthalen-1-yl]ethoxy]phenyl]sulfonylamino]butanoate?

The InChIKey is ZCNDJIKUCCFSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N2O8SSi/c1-25(2)49(26(3)4,27(5)6)47-32-21-20-28-16-12-13-17-29(28)30(32)22-23-45-33-18-14-15-19-34(33)48(42,43)38-31(36(41)39(10)44-11)24-35(40)46-37(7,8)9/h12-21,25-27,31,38H,22-24H2,1-11H3.

What are the key properties of tert-butyl 4-[methoxy(methyl)amino]-4-oxo-3-[[2-[2-[2-tri(propan-2-yl)silyloxynaphthalen-1-yl]ethoxy]phenyl]sulfonylamino]butanoate?

tert-butyl 4-[methoxy(methyl)amino]-4-oxo-3-[[2-[2-[2-tri(propan-2-yl)silyloxynaphthalen-1-yl]ethoxy]phenyl]sulfonylamino]butanoate has a molecular weight of 715.00 g/mol, XLogP of 7.41, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[methoxy(methyl)amino]-4-oxo-3-[[2-[2-[2-tri(propan-2-yl)silyloxynaphthalen-1-yl]ethoxy]phenyl]sulfonylamino]butanoate is sourced from PubChem (CID 86588230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).