[2-amino-4-[3-[5-amino-4-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptan-5-yl]methanone

C45H72N4O8Si2 — CID 142550769

About [2-amino-4-[3-[5-amino-4-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptan-5-yl]methanone

[2-amino-4-[3-[5-amino-4-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptan-5-yl]methanone (PubChem CID 142550769) has the molecular formula C45H72N4O8Si2 and a molecular weight of 853.26 g/mol. Its IUPAC name is [2-amino-4-[3-[5-amino-4-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptan-5-yl]methanone.

Molecular Properties

• Compound Name: [2-amino-4-[3-[5-amino-4-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptan-5-yl]methanone
• PubChem CID: 142550769
• Molecular Formula: C45H72N4O8Si2
• Molecular Weight: 853.26 g/mol
• Exact Mass: 852.49
• IUPAC Name: [2-amino-4-[3-[5-amino-4-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptan-5-yl]methanone
• SMILES: COc1cc(C(=O)N2CC3(CC3)C[C@H]2CO[Si](C)(C)C(C)(C)C)c(N)cc1OCCCOc1cc(N)c(C(=O)N2CC3(CC3)C[C@H]2CO[Si](C)(C)C(C)(C)C)cc1OC
• InChI: InChI=1S/C45H72N4O8Si2/c1-42(2,3)58(9,10)56-26-30-24-44(14-15-44)28-48(30)40(50)32-20-36(52-7)38(22-34(32)46)54-18-13-19-55-39-23-35(47)33(21-37(39)53-8)41(51)49-29-45(16-17-45)25-31(49)27-57-59(11,12)43(4,5)6/h20-23,30-31H,13-19,24-29,46-47H2,1-12H3/t30-,31-/m0/s1
• InChIKey: JLDFZBPJMUQDFM-CONSDPRKSA-N
• XLogP: 8.75
• TPSA: 148.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.26
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[3-[5-amino-4-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptan-5-yl]methanone?

The IUPAC name of [2-amino-4-[3-[5-amino-4-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptan-5-yl]methanone (CID 142550769) is [2-amino-4-[3-[5-amino-4-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptan-5-yl]methanone.

What is the SMILES notation for [2-amino-4-[3-[5-amino-4-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptan-5-yl]methanone?

The canonical SMILES for [2-amino-4-[3-[5-amino-4-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptan-5-yl]methanone is COc1cc(C(=O)N2CC3(CC3)C[C@H]2CO[Si](C)(C)C(C)(C)C)c(N)cc1OCCCOc1cc(N)c(C(=O)N2CC3(CC3)C[C@H]2CO[Si](C)(C)C(C)(C)C)cc1OC.

What is the InChIKey of [2-amino-4-[3-[5-amino-4-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptan-5-yl]methanone?

The InChIKey is JLDFZBPJMUQDFM-CONSDPRKSA-N. The full InChI is InChI=1S/C45H72N4O8Si2/c1-42(2,3)58(9,10)56-26-30-24-44(14-15-44)28-48(30)40(50)32-20-36(52-7)38(22-34(32)46)54-18-13-19-55-39-23-35(47)33(21-37(39)53-8)41(51)49-29-45(16-17-45)25-31(49)27-57-59(11,12)43(4,5)6/h20-23,30-31H,13-19,24-29,46-47H2,1-12H3/t30-,31-/m0/s1.

What are the key properties of [2-amino-4-[3-[5-amino-4-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptan-5-yl]methanone?

[2-amino-4-[3-[5-amino-4-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptan-5-yl]methanone has a molecular weight of 853.26 g/mol, XLogP of 8.75, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-[3-[5-amino-4-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptan-5-yl]methanone is sourced from PubChem (CID 142550769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).