[2-amino-5-methoxy-4-tri(propan-2-yl)silylphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone

C31H54N2O3Si2 — CID 151160388

About [2-amino-5-methoxy-4-tri(propan-2-yl)silylphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone

[2-amino-5-methoxy-4-tri(propan-2-yl)silylphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone (PubChem CID 151160388) has the molecular formula C31H54N2O3Si2 and a molecular weight of 558.96 g/mol. Its IUPAC name is [2-amino-5-methoxy-4-tri(propan-2-yl)silylphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone.

Molecular Properties

• Compound Name: [2-amino-5-methoxy-4-tri(propan-2-yl)silylphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone
• PubChem CID: 151160388
• Molecular Formula: C31H54N2O3Si2
• Molecular Weight: 558.96 g/mol
• Exact Mass: 558.37
• IUPAC Name: [2-amino-5-methoxy-4-tri(propan-2-yl)silylphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone
• SMILES: C/C=C/C1=CN(C(=O)c2cc(OC)c([Si](C(C)C)(C(C)C)C(C)C)cc2N)[C@H](CO[Si](C)(C)C(C)(C)C)C1
• InChI: InChI=1S/C31H54N2O3Si2/c1-14-15-24-16-25(20-36-37(12,13)31(8,9)10)33(19-24)30(34)26-17-28(35-11)29(18-27(26)32)38(21(2)3,22(4)5)23(6)7/h14-15,17-19,21-23,25H,16,20,32H2,1-13H3/b15-14+/t25-/m0/s1
• InChIKey: NADBGXZTLKVRBB-MIFWMJNYSA-N
• XLogP: 7.86
• TPSA: 64.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.96
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-methoxy-4-tri(propan-2-yl)silylphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone?

The IUPAC name of [2-amino-5-methoxy-4-tri(propan-2-yl)silylphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone (CID 151160388) is [2-amino-5-methoxy-4-tri(propan-2-yl)silylphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone.

What is the SMILES notation for [2-amino-5-methoxy-4-tri(propan-2-yl)silylphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone?

The canonical SMILES for [2-amino-5-methoxy-4-tri(propan-2-yl)silylphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone is C/C=C/C1=CN(C(=O)c2cc(OC)c([Si](C(C)C)(C(C)C)C(C)C)cc2N)[C@H](CO[Si](C)(C)C(C)(C)C)C1.

What is the InChIKey of [2-amino-5-methoxy-4-tri(propan-2-yl)silylphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone?

The InChIKey is NADBGXZTLKVRBB-MIFWMJNYSA-N. The full InChI is InChI=1S/C31H54N2O3Si2/c1-14-15-24-16-25(20-36-37(12,13)31(8,9)10)33(19-24)30(34)26-17-28(35-11)29(18-27(26)32)38(21(2)3,22(4)5)23(6)7/h14-15,17-19,21-23,25H,16,20,32H2,1-13H3/b15-14+/t25-/m0/s1.

What are the key properties of [2-amino-5-methoxy-4-tri(propan-2-yl)silylphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone?

[2-amino-5-methoxy-4-tri(propan-2-yl)silylphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone has a molecular weight of 558.96 g/mol, XLogP of 7.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-5-methoxy-4-tri(propan-2-yl)silylphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone is sourced from PubChem (CID 151160388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).