prop-2-enyl (5R,6S)-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C28H34N2O9Si — CID 58844333

IUPACprop-2-enyl (5R,6S)-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(c2ccc(CNC(=O)OCc3oc(=O)oc3C)cc2)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12
InChIInChI=1S/C28H34N2O9Si/c1-7-12-35-26(32)24-20(13-21-23(25(31)30(21)24)17(3)39-40(4,5)6)19-10-8-18(9-11-19)14-29-27(33)36-15-22-16(2)37-28(34)38-22/h7-11,17,21,23H,1,12-15H2,2-6H3,(H,29,33)/t17-,21-,23-/m1/s1
InChIKeySPPNAUNFAHVNJI-ODOSVJCGSA-N
MW570.67 g/mol
LogP3.88
Rot. Bonds11

About prop-2-enyl (5R,6S)-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6S)-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 58844333) has the molecular formula C28H34N2O9Si and a molecular weight of 570.67 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5R,6S)-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID58844333
Molecular FormulaC28H34N2O9Si
Molecular Weight570.67 g/mol
Exact Mass570.20
IUPAC Nameprop-2-enyl (5R,6S)-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(c2ccc(CNC(=O)OCc3oc(=O)oc3C)cc2)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12
InChIInChI=1S/C28H34N2O9Si/c1-7-12-35-26(32)24-20(13-21-23(25(31)30(21)24)17(3)39-40(4,5)6)19-10-8-18(9-11-19)14-29-27(33)36-15-22-16(2)37-28(34)38-22/h7-11,17,21,23H,1,12-15H2,2-6H3,(H,29,33)/t17-,21-,23-/m1/s1
InChIKeySPPNAUNFAHVNJI-ODOSVJCGSA-N
XLogP3.88
TPSA137.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze prop-2-enyl (5R,6S)-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate 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 prop-2-enyl (5R,6S)-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (5R,6S)-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 58844333) is prop-2-enyl (5R,6S)-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (5R,6S)-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (5R,6S)-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(c2ccc(CNC(=O)OCc3oc(=O)oc3C)cc2)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12.
What is the InChIKey of prop-2-enyl (5R,6S)-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is SPPNAUNFAHVNJI-ODOSVJCGSA-N. The full InChI is InChI=1S/C28H34N2O9Si/c1-7-12-35-26(32)24-20(13-21-23(25(31)30(21)24)17(3)39-40(4,5)6)19-10-8-18(9-11-19)14-29-27(33)36-15-22-16(2)37-28(34)38-22/h7-11,17,21,23H,1,12-15H2,2-6H3,(H,29,33)/t17-,21-,23-/m1/s1.
What are the key properties of prop-2-enyl (5R,6S)-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (5R,6S)-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 570.67 g/mol, XLogP of 3.88, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5R,6S)-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 58844333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).