6-O-[(4-nitrophenyl)methyl] 11-O-prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5,11-diazatricyclo[5.4.0.02,5]undec-6-ene-6,11-dicarboxylate

C26H33N3O8Si — CID 57271481

IUPAC6-O-[(4-nitrophenyl)methyl] 11-O-prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5,11-diazatricyclo[5.4.0.02,5]undec-6-ene-6,11-dicarboxylate
SMILESC=CCOC(=O)N1CCCC2=C(C(=O)OCc3ccc([N+](=O)[O-])cc3)N3C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]3[C@H]21
InChIInChI=1S/C26H33N3O8Si/c1-6-14-35-26(32)27-13-7-8-19-21(27)23-20(16(2)37-38(3,4)5)24(30)28(23)22(19)25(31)36-15-17-9-11-18(12-10-17)29(33)34/h6,9-12,16,20-21,23H,1,7-8,13-15H2,2-5H3/t16-,20-,21+,23+/m1/s1
InChIKeyFVWHEPNBJVZGSF-VTUOOYILSA-N
MW543.65 g/mol
LogP3.76
Rot. Bonds9

About 6-O-[(4-nitrophenyl)methyl] 11-O-prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5,11-diazatricyclo[5.4.0.02,5]undec-6-ene-6,11-dicarboxylate

6-O-[(4-nitrophenyl)methyl] 11-O-prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5,11-diazatricyclo[5.4.0.02,5]undec-6-ene-6,11-dicarboxylate (PubChem CID 57271481) has the molecular formula C26H33N3O8Si and a molecular weight of 543.65 g/mol. Its IUPAC name is 6-O-[(4-nitrophenyl)methyl] 11-O-prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5,11-diazatricyclo[5.4.0.02,5]undec-6-ene-6,11-dicarboxylate.

Molecular Properties

Compound Name6-O-[(4-nitrophenyl)methyl] 11-O-prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5,11-diazatricyclo[5.4.0.02,5]undec-6-ene-6,11-dicarboxylate
PubChem CID57271481
Molecular FormulaC26H33N3O8Si
Molecular Weight543.65 g/mol
Exact Mass543.20
IUPAC Name6-O-[(4-nitrophenyl)methyl] 11-O-prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5,11-diazatricyclo[5.4.0.02,5]undec-6-ene-6,11-dicarboxylate
SMILESC=CCOC(=O)N1CCCC2=C(C(=O)OCc3ccc([N+](=O)[O-])cc3)N3C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]3[C@H]21
InChIInChI=1S/C26H33N3O8Si/c1-6-14-35-26(32)27-13-7-8-19-21(27)23-20(16(2)37-38(3,4)5)24(30)28(23)22(19)25(31)36-15-17-9-11-18(12-10-17)29(33)34/h6,9-12,16,20-21,23H,1,7-8,13-15H2,2-5H3/t16-,20-,21+,23+/m1/s1
InChIKeyFVWHEPNBJVZGSF-VTUOOYILSA-N
XLogP3.76
TPSA128.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-O-[(4-nitrophenyl)methyl] 11-O-prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5,11-diazatricyclo[5.4.0.02,5]undec-6-ene-6,11-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10931197
(4-nitrophenyl)methyl (5R,6S)-3-(4-hydroxybut-2-en-2-ylsulfanyl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154202155
(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(ethylcarbamoyloxymethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 175783601
(4-nitrophenyl)methyl (4R,5S,6S)-3-(benzenesulfinyl)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10698543
(4-nitrophenyl)methyl (5R,6R)-3-(4-azidobut-2-en-2-ylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154297397
(4-nitrophenyl)methyl (5R,6S)-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 56628369
(4-nitrophenyl)methyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-diphenylphosphoryloxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154481641
prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(2-oxoimidazolidin-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57024762
(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(2-oxopyrrolidin-3-yl)sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 56636165
(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2,5-dioxopyrrolidin-3-yl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70409611
(4-nitrophenyl)methyl (4R,5R,6S)-3-diphenylphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 90968004
prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-8,11-dithia-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate
CID 15238387

Frequently Asked Questions

What is the IUPAC name of 6-O-[(4-nitrophenyl)methyl] 11-O-prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5,11-diazatricyclo[5.4.0.02,5]undec-6-ene-6,11-dicarboxylate?
The IUPAC name of 6-O-[(4-nitrophenyl)methyl] 11-O-prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5,11-diazatricyclo[5.4.0.02,5]undec-6-ene-6,11-dicarboxylate (CID 57271481) is 6-O-[(4-nitrophenyl)methyl] 11-O-prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5,11-diazatricyclo[5.4.0.02,5]undec-6-ene-6,11-dicarboxylate.
What is the SMILES notation for 6-O-[(4-nitrophenyl)methyl] 11-O-prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5,11-diazatricyclo[5.4.0.02,5]undec-6-ene-6,11-dicarboxylate?
The canonical SMILES for 6-O-[(4-nitrophenyl)methyl] 11-O-prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5,11-diazatricyclo[5.4.0.02,5]undec-6-ene-6,11-dicarboxylate is C=CCOC(=O)N1CCCC2=C(C(=O)OCc3ccc([N+](=O)[O-])cc3)N3C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]3[C@H]21.
What is the InChIKey of 6-O-[(4-nitrophenyl)methyl] 11-O-prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5,11-diazatricyclo[5.4.0.02,5]undec-6-ene-6,11-dicarboxylate?
The InChIKey is FVWHEPNBJVZGSF-VTUOOYILSA-N. The full InChI is InChI=1S/C26H33N3O8Si/c1-6-14-35-26(32)27-13-7-8-19-21(27)23-20(16(2)37-38(3,4)5)24(30)28(23)22(19)25(31)36-15-17-9-11-18(12-10-17)29(33)34/h6,9-12,16,20-21,23H,1,7-8,13-15H2,2-5H3/t16-,20-,21+,23+/m1/s1.
What are the key properties of 6-O-[(4-nitrophenyl)methyl] 11-O-prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5,11-diazatricyclo[5.4.0.02,5]undec-6-ene-6,11-dicarboxylate?
6-O-[(4-nitrophenyl)methyl] 11-O-prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5,11-diazatricyclo[5.4.0.02,5]undec-6-ene-6,11-dicarboxylate has a molecular weight of 543.65 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[(4-nitrophenyl)methyl] 11-O-prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5,11-diazatricyclo[5.4.0.02,5]undec-6-ene-6,11-dicarboxylate is sourced from PubChem (CID 57271481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).