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

C27H41N3O7SSi — CID 14520313

IUPACprop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(S[C@H]2C[C@@H](C(=O)N(C)C)N(C(=O)OCC=C)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12
InChIInChI=1S/C27H41N3O7SSi/c1-10-12-35-26(33)22-23(16(3)21-20(25(32)30(21)22)17(4)37-39(7,8)9)38-18-14-19(24(31)28(5)6)29(15-18)27(34)36-13-11-2/h10-11,16-21H,1-2,12-15H2,3-9H3/t16-,17-,18+,19+,20-,21-/m1/s1
InChIKeyLKYLWJCBJUWQGR-OKAKVDCISA-N
MW579.79 g/mol
LogP3.23
Rot. Bonds11

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

prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 14520313) has the molecular formula C27H41N3O7SSi and a molecular weight of 579.79 g/mol. Its IUPAC name is prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID14520313
Molecular FormulaC27H41N3O7SSi
Molecular Weight579.79 g/mol
Exact Mass579.24
IUPAC Nameprop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(S[C@H]2C[C@@H](C(=O)N(C)C)N(C(=O)OCC=C)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12
InChIInChI=1S/C27H41N3O7SSi/c1-10-12-35-26(33)22-23(16(3)21-20(25(32)30(21)22)17(4)37-39(7,8)9)38-18-14-19(24(31)28(5)6)29(15-18)27(34)36-13-11-2/h10-11,16-21H,1-2,12-15H2,3-9H3/t16-,17-,18+,19+,20-,21-/m1/s1
InChIKeyLKYLWJCBJUWQGR-OKAKVDCISA-N
XLogP3.23
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.79
LogP ≤ 53.23
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'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 14520313) is prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-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 (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(S[C@H]2C[C@@H](C(=O)N(C)C)N(C(=O)OCC=C)C2)[C@H](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 (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is LKYLWJCBJUWQGR-OKAKVDCISA-N. The full InChI is InChI=1S/C27H41N3O7SSi/c1-10-12-35-26(33)22-23(16(3)21-20(25(32)30(21)22)17(4)37-39(7,8)9)38-18-14-19(24(31)28(5)6)29(15-18)27(34)36-13-11-2/h10-11,16-21H,1-2,12-15H2,3-9H3/t16-,17-,18+,19+,20-,21-/m1/s1.
What are the key properties of prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 579.79 g/mol, XLogP of 3.23, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 14520313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).