2-trimethylsilylethyl (1R,2R,3S,7R)-8-benzoyl-10-methyl-4-oxo-3-[(2-phenylacetyl)amino]-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate

C29H34N4O6Si — CID 129431400

IUPAC2-trimethylsilylethyl (1R,2R,3S,7R)-8-benzoyl-10-methyl-4-oxo-3-[(2-phenylacetyl)amino]-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate
SMILESCC1=C[C@H]2N(C(=O)c3ccccc3)O[C@H]1[C@H]1[C@H](NC(=O)Cc3ccccc3)C(=O)N1N2C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C29H34N4O6Si/c1-19-17-23-31(29(37)38-15-16-40(2,3)4)32-25(26(19)39-33(23)27(35)21-13-9-6-10-14-21)24(28(32)36)30-22(34)18-20-11-7-5-8-12-20/h5-14,17,23-26H,15-16,18H2,1-4H3,(H,30,34)/t23-,24+,25-,26-/m1/s1
InChIKeyPQZKWZHMTRQXLZ-XDZVQPMWSA-N
MW562.70 g/mol
LogP3.36
Rot. Bonds7

About 2-trimethylsilylethyl (1R,2R,3S,7R)-8-benzoyl-10-methyl-4-oxo-3-[(2-phenylacetyl)amino]-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate

2-trimethylsilylethyl (1R,2R,3S,7R)-8-benzoyl-10-methyl-4-oxo-3-[(2-phenylacetyl)amino]-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate (PubChem CID 129431400) has the molecular formula C29H34N4O6Si and a molecular weight of 562.70 g/mol. Its IUPAC name is 2-trimethylsilylethyl (1R,2R,3S,7R)-8-benzoyl-10-methyl-4-oxo-3-[(2-phenylacetyl)amino]-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl (1R,2R,3S,7R)-8-benzoyl-10-methyl-4-oxo-3-[(2-phenylacetyl)amino]-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate
PubChem CID129431400
Molecular FormulaC29H34N4O6Si
Molecular Weight562.70 g/mol
Exact Mass562.22
IUPAC Name2-trimethylsilylethyl (1R,2R,3S,7R)-8-benzoyl-10-methyl-4-oxo-3-[(2-phenylacetyl)amino]-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate
SMILESCC1=C[C@H]2N(C(=O)c3ccccc3)O[C@H]1[C@H]1[C@H](NC(=O)Cc3ccccc3)C(=O)N1N2C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C29H34N4O6Si/c1-19-17-23-31(29(37)38-15-16-40(2,3)4)32-25(26(19)39-33(23)27(35)21-13-9-6-10-14-21)24(28(32)36)30-22(34)18-20-11-7-5-8-12-20/h5-14,17,23-26H,15-16,18H2,1-4H3,(H,30,34)/t23-,24+,25-,26-/m1/s1
InChIKeyPQZKWZHMTRQXLZ-XDZVQPMWSA-N
XLogP3.36
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.70
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-trimethylsilylethyl (1R,2R,3S,7R)-8-benzoyl-10-methyl-4-oxo-3-[(2-phenylacetyl)amino]-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate 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

ethyl (1R,2S,3R,7R)-3-azido-8-benzoyl-10-methyl-4-oxo-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate
CID 100909437
ethyl (1R,2R,3R,7S)-9-benzoyl-3,10-dimethyl-4-oxo-8-oxa-5,6,9-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate
CID 11895679
N-[(3aR,4R,7aR)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-phenylacetamide
CID 101332447
2-trimethylsilylethyl (7R,8R)-2-benzoyl-8-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-4-carboxylate
CID 11840208
(6R,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
CID 6575409
2-[5-hydroxy-3-oxo-4-[(2-phenylacetyl)amino]oxazinan-2-yl]propanoic acid
CID 22561648
(6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-5-trimethylsilyl-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid
CID 54325284
2-trimethylsilylethyl (7S,8R)-2-benzoyl-8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-6-carboxylate
CID 99864146
[(4R,5S,6S)-6-[(2R,3R)-1-(ethoxycarbonylamino)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]-5-hydroxy-5-methyl-4,6-dihydrooxazin-4-yl] benzoate
CID 129438935
[(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium bromide
CID 88638590
trimethylsilyl (6S,7R)-3-chloro-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22805891
(4-methoxyphenyl)methyl (6S,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70615323

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (1R,2R,3S,7R)-8-benzoyl-10-methyl-4-oxo-3-[(2-phenylacetyl)amino]-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate?
The IUPAC name of 2-trimethylsilylethyl (1R,2R,3S,7R)-8-benzoyl-10-methyl-4-oxo-3-[(2-phenylacetyl)amino]-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate (CID 129431400) is 2-trimethylsilylethyl (1R,2R,3S,7R)-8-benzoyl-10-methyl-4-oxo-3-[(2-phenylacetyl)amino]-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl (1R,2R,3S,7R)-8-benzoyl-10-methyl-4-oxo-3-[(2-phenylacetyl)amino]-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl (1R,2R,3S,7R)-8-benzoyl-10-methyl-4-oxo-3-[(2-phenylacetyl)amino]-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate is CC1=C[C@H]2N(C(=O)c3ccccc3)O[C@H]1[C@H]1[C@H](NC(=O)Cc3ccccc3)C(=O)N1N2C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl (1R,2R,3S,7R)-8-benzoyl-10-methyl-4-oxo-3-[(2-phenylacetyl)amino]-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate?
The InChIKey is PQZKWZHMTRQXLZ-XDZVQPMWSA-N. The full InChI is InChI=1S/C29H34N4O6Si/c1-19-17-23-31(29(37)38-15-16-40(2,3)4)32-25(26(19)39-33(23)27(35)21-13-9-6-10-14-21)24(28(32)36)30-22(34)18-20-11-7-5-8-12-20/h5-14,17,23-26H,15-16,18H2,1-4H3,(H,30,34)/t23-,24+,25-,26-/m1/s1.
What are the key properties of 2-trimethylsilylethyl (1R,2R,3S,7R)-8-benzoyl-10-methyl-4-oxo-3-[(2-phenylacetyl)amino]-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate?
2-trimethylsilylethyl (1R,2R,3S,7R)-8-benzoyl-10-methyl-4-oxo-3-[(2-phenylacetyl)amino]-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate has a molecular weight of 562.70 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (1R,2R,3S,7R)-8-benzoyl-10-methyl-4-oxo-3-[(2-phenylacetyl)amino]-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate is sourced from PubChem (CID 129431400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).