methyl (1R,12S,19S)-8-benzyl-12-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate

C34H44N2O4Si — CID 71578329

About methyl (1R,12S,19S)-8-benzyl-12-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate

methyl (1R,12S,19S)-8-benzyl-12-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate (PubChem CID 71578329) has the molecular formula C34H44N2O4Si and a molecular weight of 572.82 g/mol. Its IUPAC name is methyl (1R,12S,19S)-8-benzyl-12-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,12S,19S)-8-benzyl-12-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
• PubChem CID: 71578329
• Molecular Formula: C34H44N2O4Si
• Molecular Weight: 572.82 g/mol
• Exact Mass: 572.31
• IUPAC Name: methyl (1R,12S,19S)-8-benzyl-12-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
• SMILES: COC(=O)C1=C2N(Cc3ccccc3)c3ccccc3[C@@]23CCN2C(=O)CC[C@@](CCO[Si](C)(C)C(C)(C)C)(C1)[C@H]23
• InChI: InChI=1S/C34H44N2O4Si/c1-32(2,3)41(5,6)40-21-19-33-17-16-28(37)35-20-18-34(31(33)35)26-14-10-11-15-27(26)36(23-24-12-8-7-9-13-24)29(34)25(22-33)30(38)39-4/h7-15,31H,16-23H2,1-6H3/t31-,33+,34-/m0/s1
• InChIKey: RKEQJKSQROVJQU-IGOOQNSHSA-N
• XLogP: 6.57
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.82
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,12S,19S)-8-benzyl-12-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate?

The IUPAC name of methyl (1R,12S,19S)-8-benzyl-12-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate (CID 71578329) is methyl (1R,12S,19S)-8-benzyl-12-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate.

What is the SMILES notation for methyl (1R,12S,19S)-8-benzyl-12-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate?

The canonical SMILES for methyl (1R,12S,19S)-8-benzyl-12-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate is COC(=O)C1=C2N(Cc3ccccc3)c3ccccc3[C@@]23CCN2C(=O)CC[C@@](CCO[Si](C)(C)C(C)(C)C)(C1)[C@H]23.

What is the InChIKey of methyl (1R,12S,19S)-8-benzyl-12-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate?

The InChIKey is RKEQJKSQROVJQU-IGOOQNSHSA-N. The full InChI is InChI=1S/C34H44N2O4Si/c1-32(2,3)41(5,6)40-21-19-33-17-16-28(37)35-20-18-34(31(33)35)26-14-10-11-15-27(26)36(23-24-12-8-7-9-13-24)29(34)25(22-33)30(38)39-4/h7-15,31H,16-23H2,1-6H3/t31-,33+,34-/m0/s1.

What are the key properties of methyl (1R,12S,19S)-8-benzyl-12-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate?

methyl (1R,12S,19S)-8-benzyl-12-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate has a molecular weight of 572.82 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,12S,19S)-8-benzyl-12-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate is sourced from PubChem (CID 71578329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).