(3R,5R,6R,7S)-N-tert-butyl-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-phenylethyl)-1,4-diazabicyclo[4.1.0]heptane-5-carboxamide

C25H43N3O2Si — CID 101498061

IUPAC(3R,5R,6R,7S)-N-tert-butyl-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-phenylethyl)-1,4-diazabicyclo[4.1.0]heptane-5-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1N[C@H](CCc2ccccc2)CN2[C@H]1[C@H]2CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H43N3O2Si/c1-24(2,3)27-23(29)21-22-20(17-30-31(7,8)25(4,5)6)28(22)16-19(26-21)15-14-18-12-10-9-11-13-18/h9-13,19-22,26H,14-17H2,1-8H3,(H,27,29)/t19-,20-,21-,22+,28?/m1/s1
InChIKeyOGDKYVJMLXLKIH-JUQVZKFPSA-N
MW445.72 g/mol
LogP3.95
Rot. Bonds7

About (3R,5R,6R,7S)-N-tert-butyl-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-phenylethyl)-1,4-diazabicyclo[4.1.0]heptane-5-carboxamide

(3R,5R,6R,7S)-N-tert-butyl-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-phenylethyl)-1,4-diazabicyclo[4.1.0]heptane-5-carboxamide (PubChem CID 101498061) has the molecular formula C25H43N3O2Si and a molecular weight of 445.72 g/mol. Its IUPAC name is (3R,5R,6R,7S)-N-tert-butyl-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-phenylethyl)-1,4-diazabicyclo[4.1.0]heptane-5-carboxamide.

Molecular Properties

Compound Name(3R,5R,6R,7S)-N-tert-butyl-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-phenylethyl)-1,4-diazabicyclo[4.1.0]heptane-5-carboxamide
PubChem CID101498061
Molecular FormulaC25H43N3O2Si
Molecular Weight445.72 g/mol
Exact Mass445.31
IUPAC Name(3R,5R,6R,7S)-N-tert-butyl-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-phenylethyl)-1,4-diazabicyclo[4.1.0]heptane-5-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1N[C@H](CCc2ccccc2)CN2[C@H]1[C@H]2CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H43N3O2Si/c1-24(2,3)27-23(29)21-22-20(17-30-31(7,8)25(4,5)6)28(22)16-19(26-21)15-14-18-12-10-9-11-13-18/h9-13,19-22,26H,14-17H2,1-8H3,(H,27,29)/t19-,20-,21-,22+,28?/m1/s1
InChIKeyOGDKYVJMLXLKIH-JUQVZKFPSA-N
XLogP3.95
TPSA53.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.72
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3R,5R,6R,7S)-N-tert-butyl-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-phenylethyl)-1,4-diazabicyclo[4.1.0]heptane-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R,7S)-N-tert-butyl-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-phenylethyl)-1,4-diazabicyclo[4.1.0]heptane-5-carboxamide?
The IUPAC name of (3R,5R,6R,7S)-N-tert-butyl-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-phenylethyl)-1,4-diazabicyclo[4.1.0]heptane-5-carboxamide (CID 101498061) is (3R,5R,6R,7S)-N-tert-butyl-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-phenylethyl)-1,4-diazabicyclo[4.1.0]heptane-5-carboxamide.
What is the SMILES notation for (3R,5R,6R,7S)-N-tert-butyl-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-phenylethyl)-1,4-diazabicyclo[4.1.0]heptane-5-carboxamide?
The canonical SMILES for (3R,5R,6R,7S)-N-tert-butyl-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-phenylethyl)-1,4-diazabicyclo[4.1.0]heptane-5-carboxamide is CC(C)(C)NC(=O)[C@@H]1N[C@H](CCc2ccccc2)CN2[C@H]1[C@H]2CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,5R,6R,7S)-N-tert-butyl-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-phenylethyl)-1,4-diazabicyclo[4.1.0]heptane-5-carboxamide?
The InChIKey is OGDKYVJMLXLKIH-JUQVZKFPSA-N. The full InChI is InChI=1S/C25H43N3O2Si/c1-24(2,3)27-23(29)21-22-20(17-30-31(7,8)25(4,5)6)28(22)16-19(26-21)15-14-18-12-10-9-11-13-18/h9-13,19-22,26H,14-17H2,1-8H3,(H,27,29)/t19-,20-,21-,22+,28?/m1/s1.
What are the key properties of (3R,5R,6R,7S)-N-tert-butyl-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-phenylethyl)-1,4-diazabicyclo[4.1.0]heptane-5-carboxamide?
(3R,5R,6R,7S)-N-tert-butyl-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-phenylethyl)-1,4-diazabicyclo[4.1.0]heptane-5-carboxamide has a molecular weight of 445.72 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6R,7S)-N-tert-butyl-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-phenylethyl)-1,4-diazabicyclo[4.1.0]heptane-5-carboxamide is sourced from PubChem (CID 101498061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).