(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-[(trimethylazaniumyl)methyl]oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C18H28N2O5S — CID 53317777

IUPAC(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-[(trimethylazaniumyl)methyl]oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3COC(C[N+](C)(C)C)C3)[C@H](C)[C@H]12
InChIInChI=1S/C18H28N2O5S/c1-9-14-13(10(2)21)17(22)19(14)15(18(23)24)16(9)26-12-6-11(25-8-12)7-20(3,4)5/h9-14,21H,6-8H2,1-5H3/t9-,10-,11?,12?,13-,14-/m1/s1
InChIKeyNPOINZUONRYRCB-QRTGWHAESA-N
MW384.50 g/mol
LogP-0.60
Rot. Bonds6

About (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-[(trimethylazaniumyl)methyl]oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-[(trimethylazaniumyl)methyl]oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 53317777) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-[(trimethylazaniumyl)methyl]oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-[(trimethylazaniumyl)methyl]oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID53317777
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Name(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-[(trimethylazaniumyl)methyl]oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3COC(C[N+](C)(C)C)C3)[C@H](C)[C@H]12
InChIInChI=1S/C18H28N2O5S/c1-9-14-13(10(2)21)17(22)19(14)15(18(23)24)16(9)26-12-6-11(25-8-12)7-20(3,4)5/h9-14,21H,6-8H2,1-5H3/t9-,10-,11?,12?,13-,14-/m1/s1
InChIKeyNPOINZUONRYRCB-QRTGWHAESA-N
XLogP-0.60
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-[(trimethylazaniumyl)methyl]oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-[(trimethylazaniumyl)methyl]oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 53317777) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-[(trimethylazaniumyl)methyl]oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-[(trimethylazaniumyl)methyl]oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-[(trimethylazaniumyl)methyl]oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3COC(C[N+](C)(C)C)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-[(trimethylazaniumyl)methyl]oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is NPOINZUONRYRCB-QRTGWHAESA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-9-14-13(10(2)21)17(22)19(14)15(18(23)24)16(9)26-12-6-11(25-8-12)7-20(3,4)5/h9-14,21H,6-8H2,1-5H3/t9-,10-,11?,12?,13-,14-/m1/s1.
What are the key properties of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-[(trimethylazaniumyl)methyl]oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-[(trimethylazaniumyl)methyl]oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 384.50 g/mol, XLogP of -0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-[(trimethylazaniumyl)methyl]oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 53317777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).