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

C24H32N2O5Si — CID 58844447

IUPACprop-2-enyl (5R,6S)-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(c2ccc(CC(=O)NC)cc2)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12
InChIInChI=1S/C24H32N2O5Si/c1-7-12-30-24(29)22-18(17-10-8-16(9-11-17)13-20(27)25-3)14-19-21(23(28)26(19)22)15(2)31-32(4,5)6/h7-11,15,19,21H,1,12-14H2,2-6H3,(H,25,27)/t15-,19-,21-/m1/s1
InChIKeyGBEARPDFLOQBRS-QFIXIFRTSA-N
MW456.62 g/mol
LogP2.89
Rot. Bonds9

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

prop-2-enyl (5R,6S)-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 58844447) has the molecular formula C24H32N2O5Si and a molecular weight of 456.62 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-3-[4-[2-(methylamino)-2-oxoethyl]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-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID58844447
Molecular FormulaC24H32N2O5Si
Molecular Weight456.62 g/mol
Exact Mass456.21
IUPAC Nameprop-2-enyl (5R,6S)-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(c2ccc(CC(=O)NC)cc2)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12
InChIInChI=1S/C24H32N2O5Si/c1-7-12-30-24(29)22-18(17-10-8-16(9-11-17)13-20(27)25-3)14-19-21(23(28)26(19)22)15(2)31-32(4,5)6/h7-11,15,19,21H,1,12-14H2,2-6H3,(H,25,27)/t15-,19-,21-/m1/s1
InChIKeyGBEARPDFLOQBRS-QFIXIFRTSA-N
XLogP2.89
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S)-3-[4-[2-(methylamino)-2-oxoethyl]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-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 58844447) is prop-2-enyl (5R,6S)-3-[4-[2-(methylamino)-2-oxoethyl]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-[2-(methylamino)-2-oxoethyl]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-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(c2ccc(CC(=O)NC)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-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is GBEARPDFLOQBRS-QFIXIFRTSA-N. The full InChI is InChI=1S/C24H32N2O5Si/c1-7-12-30-24(29)22-18(17-10-8-16(9-11-17)13-20(27)25-3)14-19-21(23(28)26(19)22)15(2)31-32(4,5)6/h7-11,15,19,21H,1,12-14H2,2-6H3,(H,25,27)/t15-,19-,21-/m1/s1.
What are the key properties of prop-2-enyl (5R,6S)-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (5R,6S)-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 456.62 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5R,6S)-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 58844447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).