[(3R,3aR,6S,6aS)-3-[3-[[2-[tert-butyl(diphenyl)silyl]oxyacetyl]amino]propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate

C27H37N3O7Si — CID 166521082

IUPAC[(3R,3aR,6S,6aS)-3-[3-[[2-[tert-butyl(diphenyl)silyl]oxyacetyl]amino]propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
SMILESCC(C)(C)[Si](OCC(=O)NCCCN[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-])(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H37N3O7Si/c1-27(2,3)38(20-11-6-4-7-12-20,21-13-8-5-9-14-21)36-19-24(31)29-16-10-15-28-22-17-34-26-23(37-30(32)33)18-35-25(22)26/h4-9,11-14,22-23,25-26,28H,10,15-19H2,1-3H3,(H,29,31)/t22-,23+,25-,26-/m1/s1
InChIKeyIWQURXFCKFXLPT-PZXVYJQKSA-N
MW543.69 g/mol
LogP1.40
Rot. Bonds12

About [(3R,3aR,6S,6aS)-3-[3-[[2-[tert-butyl(diphenyl)silyl]oxyacetyl]amino]propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate

[(3R,3aR,6S,6aS)-3-[3-[[2-[tert-butyl(diphenyl)silyl]oxyacetyl]amino]propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate (PubChem CID 166521082) has the molecular formula C27H37N3O7Si and a molecular weight of 543.69 g/mol. Its IUPAC name is [(3R,3aR,6S,6aS)-3-[3-[[2-[tert-butyl(diphenyl)silyl]oxyacetyl]amino]propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate.

Molecular Properties

Compound Name[(3R,3aR,6S,6aS)-3-[3-[[2-[tert-butyl(diphenyl)silyl]oxyacetyl]amino]propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
PubChem CID166521082
Molecular FormulaC27H37N3O7Si
Molecular Weight543.69 g/mol
Exact Mass543.24
IUPAC Name[(3R,3aR,6S,6aS)-3-[3-[[2-[tert-butyl(diphenyl)silyl]oxyacetyl]amino]propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
SMILESCC(C)(C)[Si](OCC(=O)NCCCN[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-])(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H37N3O7Si/c1-27(2,3)38(20-11-6-4-7-12-20,21-13-8-5-9-14-21)36-19-24(31)29-16-10-15-28-22-17-34-26-23(37-30(32)33)18-35-25(22)26/h4-9,11-14,22-23,25-26,28H,10,15-19H2,1-3H3,(H,29,31)/t22-,23+,25-,26-/m1/s1
InChIKeyIWQURXFCKFXLPT-PZXVYJQKSA-N
XLogP1.40
TPSA121.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3R,3aR,6S,6aS)-3-[3-[[2-[tert-butyl(diphenyl)silyl]oxyacetyl]amino]propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6S,6aS)-3-[3-[[2-[tert-butyl(diphenyl)silyl]oxyacetyl]amino]propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The IUPAC name of [(3R,3aR,6S,6aS)-3-[3-[[2-[tert-butyl(diphenyl)silyl]oxyacetyl]amino]propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate (CID 166521082) is [(3R,3aR,6S,6aS)-3-[3-[[2-[tert-butyl(diphenyl)silyl]oxyacetyl]amino]propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate.
What is the SMILES notation for [(3R,3aR,6S,6aS)-3-[3-[[2-[tert-butyl(diphenyl)silyl]oxyacetyl]amino]propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The canonical SMILES for [(3R,3aR,6S,6aS)-3-[3-[[2-[tert-butyl(diphenyl)silyl]oxyacetyl]amino]propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate is CC(C)(C)[Si](OCC(=O)NCCCN[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-])(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3R,3aR,6S,6aS)-3-[3-[[2-[tert-butyl(diphenyl)silyl]oxyacetyl]amino]propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The InChIKey is IWQURXFCKFXLPT-PZXVYJQKSA-N. The full InChI is InChI=1S/C27H37N3O7Si/c1-27(2,3)38(20-11-6-4-7-12-20,21-13-8-5-9-14-21)36-19-24(31)29-16-10-15-28-22-17-34-26-23(37-30(32)33)18-35-25(22)26/h4-9,11-14,22-23,25-26,28H,10,15-19H2,1-3H3,(H,29,31)/t22-,23+,25-,26-/m1/s1.
What are the key properties of [(3R,3aR,6S,6aS)-3-[3-[[2-[tert-butyl(diphenyl)silyl]oxyacetyl]amino]propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
[(3R,3aR,6S,6aS)-3-[3-[[2-[tert-butyl(diphenyl)silyl]oxyacetyl]amino]propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate has a molecular weight of 543.69 g/mol, XLogP of 1.40, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6S,6aS)-3-[3-[[2-[tert-butyl(diphenyl)silyl]oxyacetyl]amino]propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate is sourced from PubChem (CID 166521082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).