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

C28H35ClN4O5Si — CID 58691146

IUPACprop-2-enyl (5R,6S)-3-[3-chloro-4-[2-[(3-methylimidazol-4-yl)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)NCc3cncn3C)c(Cl)c2)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12
InChIInChI=1S/C28H35ClN4O5Si/c1-7-10-37-28(36)26-21(13-23-25(27(35)33(23)26)17(2)38-39(4,5)6)18-8-9-19(22(29)11-18)12-24(34)31-15-20-14-30-16-32(20)3/h7-9,11,14,16-17,23,25H,1,10,12-13,15H2,2-6H3,(H,31,34)/t17-,23-,25-/m1/s1
InChIKeyYANWIIHZLJLKDV-WQWSHVPRSA-N
MW571.15 g/mol
LogP3.84
Rot. Bonds11

About prop-2-enyl (5R,6S)-3-[3-chloro-4-[2-[(3-methylimidazol-4-yl)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-[3-chloro-4-[2-[(3-methylimidazol-4-yl)methylamino]-2-oxoethyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 58691146) has the molecular formula C28H35ClN4O5Si and a molecular weight of 571.15 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-3-[3-chloro-4-[2-[(3-methylimidazol-4-yl)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-[3-chloro-4-[2-[(3-methylimidazol-4-yl)methylamino]-2-oxoethyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID58691146
Molecular FormulaC28H35ClN4O5Si
Molecular Weight571.15 g/mol
Exact Mass570.21
IUPAC Nameprop-2-enyl (5R,6S)-3-[3-chloro-4-[2-[(3-methylimidazol-4-yl)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)NCc3cncn3C)c(Cl)c2)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12
InChIInChI=1S/C28H35ClN4O5Si/c1-7-10-37-28(36)26-21(13-23-25(27(35)33(23)26)17(2)38-39(4,5)6)18-8-9-19(22(29)11-18)12-24(34)31-15-20-14-30-16-32(20)3/h7-9,11,14,16-17,23,25H,1,10,12-13,15H2,2-6H3,(H,31,34)/t17-,23-,25-/m1/s1
InChIKeyYANWIIHZLJLKDV-WQWSHVPRSA-N
XLogP3.84
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.15
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-chloro-4-[2-[(3-methylimidazol-4-yl)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-[3-chloro-4-[2-[(3-methylimidazol-4-yl)methylamino]-2-oxoethyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 58691146) is prop-2-enyl (5R,6S)-3-[3-chloro-4-[2-[(3-methylimidazol-4-yl)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-[3-chloro-4-[2-[(3-methylimidazol-4-yl)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-[3-chloro-4-[2-[(3-methylimidazol-4-yl)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)NCc3cncn3C)c(Cl)c2)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-[3-chloro-4-[2-[(3-methylimidazol-4-yl)methylamino]-2-oxoethyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is YANWIIHZLJLKDV-WQWSHVPRSA-N. The full InChI is InChI=1S/C28H35ClN4O5Si/c1-7-10-37-28(36)26-21(13-23-25(27(35)33(23)26)17(2)38-39(4,5)6)18-8-9-19(22(29)11-18)12-24(34)31-15-20-14-30-16-32(20)3/h7-9,11,14,16-17,23,25H,1,10,12-13,15H2,2-6H3,(H,31,34)/t17-,23-,25-/m1/s1.
What are the key properties of prop-2-enyl (5R,6S)-3-[3-chloro-4-[2-[(3-methylimidazol-4-yl)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-[3-chloro-4-[2-[(3-methylimidazol-4-yl)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 571.15 g/mol, XLogP of 3.84, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5R,6S)-3-[3-chloro-4-[2-[(3-methylimidazol-4-yl)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 58691146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).