tert-butyl N-[(10R,14S)-5-amino-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate

C27H43N5O4Si — CID 140649385

About tert-butyl N-[(10R,14S)-5-amino-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate

tert-butyl N-[(10R,14S)-5-amino-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate (PubChem CID 140649385) has the molecular formula C27H43N5O4Si and a molecular weight of 529.76 g/mol. Its IUPAC name is tert-butyl N-[(10R,14S)-5-amino-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(10R,14S)-5-amino-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate
• PubChem CID: 140649385
• Molecular Formula: C27H43N5O4Si
• Molecular Weight: 529.76 g/mol
• Exact Mass: 529.31
• IUPAC Name: tert-butyl N-[(10R,14S)-5-amino-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate
• SMILES: C[C@@H]1CCC[C@H](NC(=O)OC(C)(C)C)c2nc(cn2COCC[Si](C)(C)C)-c2ccc(N)cc2NC1=O
• InChI: InChI=1S/C27H43N5O4Si/c1-18-9-8-10-21(31-26(34)36-27(2,3)4)24-29-23(16-32(24)17-35-13-14-37(5,6)7)20-12-11-19(28)15-22(20)30-25(18)33/h11-12,15-16,18,21H,8-10,13-14,17,28H2,1-7H3,(H,30,33)(H,31,34)/t18-,21+/m1/s1
• InChIKey: CNRRAESOMULHIU-NQIIRXRSSA-N
• XLogP: 5.77
• TPSA: 120.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.76
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 tert-butyl N-[(10R,14S)-5-amino-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(10R,14S)-5-amino-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate (CID 140649385) is tert-butyl N-[(10R,14S)-5-amino-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(10R,14S)-5-amino-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(10R,14S)-5-amino-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate is C[C@@H]1CCC[C@H](NC(=O)OC(C)(C)C)c2nc(cn2COCC[Si](C)(C)C)-c2ccc(N)cc2NC1=O.

What is the InChIKey of tert-butyl N-[(10R,14S)-5-amino-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate?

The InChIKey is CNRRAESOMULHIU-NQIIRXRSSA-N. The full InChI is InChI=1S/C27H43N5O4Si/c1-18-9-8-10-21(31-26(34)36-27(2,3)4)24-29-23(16-32(24)17-35-13-14-37(5,6)7)20-12-11-19(28)15-22(20)30-25(18)33/h11-12,15-16,18,21H,8-10,13-14,17,28H2,1-7H3,(H,30,33)(H,31,34)/t18-,21+/m1/s1.

What are the key properties of tert-butyl N-[(10R,14S)-5-amino-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate?

tert-butyl N-[(10R,14S)-5-amino-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate has a molecular weight of 529.76 g/mol, XLogP of 5.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(10R,14S)-5-amino-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate is sourced from PubChem (CID 140649385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).