(2S)-N-[(1S)-7-oxo-1-[5-(11-prop-2-enyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]nonyl]-6-prop-2-enyl-6-azaspiro[2.5]octane-2-carboxamide

C42H63N5O3Si — CID 162506685

About (2S)-N-[(1S)-7-oxo-1-[5-(11-prop-2-enyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]nonyl]-6-prop-2-enyl-6-azaspiro[2.5]octane-2-carboxamide

(2S)-N-[(1S)-7-oxo-1-[5-(11-prop-2-enyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]nonyl]-6-prop-2-enyl-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506685) has the molecular formula C42H63N5O3Si and a molecular weight of 714.08 g/mol. Its IUPAC name is (2S)-N-[(1S)-7-oxo-1-[5-(11-prop-2-enyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]nonyl]-6-prop-2-enyl-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-7-oxo-1-[5-(11-prop-2-enyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]nonyl]-6-prop-2-enyl-6-azaspiro[2.5]octane-2-carboxamide
• PubChem CID: 162506685
• Molecular Formula: C42H63N5O3Si
• Molecular Weight: 714.08 g/mol
• Exact Mass: 713.47
• IUPAC Name: (2S)-N-[(1S)-7-oxo-1-[5-(11-prop-2-enyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]nonyl]-6-prop-2-enyl-6-azaspiro[2.5]octane-2-carboxamide
• SMILES: C=CCN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)CC)c1ncc(-c2cccc3c2C2CCC3N2CC=C)n1COCC[Si](C)(C)C
• InChI: InChI=1S/C42H63N5O3Si/c1-7-22-45-24-20-42(21-25-45)28-34(42)41(49)44-35(17-12-10-11-14-31(48)9-3)40-43-29-38(47(40)30-50-26-27-51(4,5)6)33-16-13-15-32-36-18-19-37(39(32)33)46(36)23-8-2/h7-8,13,15-16,29,34-37H,1-2,9-12,14,17-28,30H2,3-6H3,(H,44,49)/t34-,35+,36?,37?/m1/s1
• InChIKey: MYYOLEMATTXMSF-ZYORSWBLSA-N
• XLogP: 8.61
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.08
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-7-oxo-1-[5-(11-prop-2-enyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]nonyl]-6-prop-2-enyl-6-azaspiro[2.5]octane-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-7-oxo-1-[5-(11-prop-2-enyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]nonyl]-6-prop-2-enyl-6-azaspiro[2.5]octane-2-carboxamide (CID 162506685) is (2S)-N-[(1S)-7-oxo-1-[5-(11-prop-2-enyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]nonyl]-6-prop-2-enyl-6-azaspiro[2.5]octane-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S)-7-oxo-1-[5-(11-prop-2-enyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]nonyl]-6-prop-2-enyl-6-azaspiro[2.5]octane-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-7-oxo-1-[5-(11-prop-2-enyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]nonyl]-6-prop-2-enyl-6-azaspiro[2.5]octane-2-carboxamide is C=CCN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)CC)c1ncc(-c2cccc3c2C2CCC3N2CC=C)n1COCC[Si](C)(C)C.

What is the InChIKey of (2S)-N-[(1S)-7-oxo-1-[5-(11-prop-2-enyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]nonyl]-6-prop-2-enyl-6-azaspiro[2.5]octane-2-carboxamide?

The InChIKey is MYYOLEMATTXMSF-ZYORSWBLSA-N. The full InChI is InChI=1S/C42H63N5O3Si/c1-7-22-45-24-20-42(21-25-45)28-34(42)41(49)44-35(17-12-10-11-14-31(48)9-3)40-43-29-38(47(40)30-50-26-27-51(4,5)6)33-16-13-15-32-36-18-19-37(39(32)33)46(36)23-8-2/h7-8,13,15-16,29,34-37H,1-2,9-12,14,17-28,30H2,3-6H3,(H,44,49)/t34-,35+,36?,37?/m1/s1.

What are the key properties of (2S)-N-[(1S)-7-oxo-1-[5-(11-prop-2-enyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]nonyl]-6-prop-2-enyl-6-azaspiro[2.5]octane-2-carboxamide?

(2S)-N-[(1S)-7-oxo-1-[5-(11-prop-2-enyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]nonyl]-6-prop-2-enyl-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 714.08 g/mol, XLogP of 8.61, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-7-oxo-1-[5-(11-prop-2-enyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]nonyl]-6-prop-2-enyl-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).