[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5S)-5-(5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate

C17H23N3O6S — CID 67750294

IUPAC[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5S)-5-(5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(OC(=O)O)=C(S[C@@H]3CN[C@H](C4CNC(=O)C4)C3)C[C@H]12
InChIInChI=1S/C17H23N3O6S/c1-7(21)14-11-4-12(16(26-17(24)25)20(11)15(14)23)27-9-3-10(18-6-9)8-2-13(22)19-5-8/h7-11,14,18,21H,2-6H2,1H3,(H,19,22)(H,24,25)/t7-,8?,9+,10+,11-,14-/m1/s1
InChIKeyCMCGBAHDSRANOF-ABXHZKMASA-N
MW397.45 g/mol
LogP0.06
Rot. Bonds5

About [(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5S)-5-(5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate

[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5S)-5-(5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate (PubChem CID 67750294) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is [(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5S)-5-(5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5S)-5-(5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
PubChem CID67750294
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5S)-5-(5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(OC(=O)O)=C(S[C@@H]3CN[C@H](C4CNC(=O)C4)C3)C[C@H]12
InChIInChI=1S/C17H23N3O6S/c1-7(21)14-11-4-12(16(26-17(24)25)20(11)15(14)23)27-9-3-10(18-6-9)8-2-13(22)19-5-8/h7-11,14,18,21H,2-6H2,1H3,(H,19,22)(H,24,25)/t7-,8?,9+,10+,11-,14-/m1/s1
InChIKeyCMCGBAHDSRANOF-ABXHZKMASA-N
XLogP0.06
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5S)-5-(5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5S)-5-(5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?
The IUPAC name of [(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5S)-5-(5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate (CID 67750294) is [(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5S)-5-(5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate.
What is the SMILES notation for [(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5S)-5-(5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?
The canonical SMILES for [(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5S)-5-(5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate is C[C@@H](O)[C@H]1C(=O)N2C(OC(=O)O)=C(S[C@@H]3CN[C@H](C4CNC(=O)C4)C3)C[C@H]12.
What is the InChIKey of [(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5S)-5-(5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?
The InChIKey is CMCGBAHDSRANOF-ABXHZKMASA-N. The full InChI is InChI=1S/C17H23N3O6S/c1-7(21)14-11-4-12(16(26-17(24)25)20(11)15(14)23)27-9-3-10(18-6-9)8-2-13(22)19-5-8/h7-11,14,18,21H,2-6H2,1H3,(H,19,22)(H,24,25)/t7-,8?,9+,10+,11-,14-/m1/s1.
What are the key properties of [(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5S)-5-(5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?
[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5S)-5-(5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate has a molecular weight of 397.45 g/mol, XLogP of 0.06, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5S)-5-(5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate is sourced from PubChem (CID 67750294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).