6-(1-hydroxyethyl)-3-[5-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C22H34N4O6S — CID 4742760

IUPAC6-(1-hydroxyethyl)-3-[5-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(O)C1C(=O)N2C(C(=O)[O-])=C(SC3CNC(C(=O)N4CC[N+](C)(CCO)CC4)C3)C(C)C12
InChIInChI=1S/C22H34N4O6S/c1-12-17-16(13(2)28)21(30)25(17)18(22(31)32)19(12)33-14-10-15(23-11-14)20(29)24-4-6-26(3,7-5-24)8-9-27/h12-17,23,27-28H,4-11H2,1-3H3
InChIKeyDREMBXJYWSYRSE-UHFFFAOYSA-N
MW482.60 g/mol
LogP-2.45
Rot. Bonds7

About 6-(1-hydroxyethyl)-3-[5-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

6-(1-hydroxyethyl)-3-[5-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 4742760) has the molecular formula C22H34N4O6S and a molecular weight of 482.60 g/mol. Its IUPAC name is 6-(1-hydroxyethyl)-3-[5-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name6-(1-hydroxyethyl)-3-[5-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID4742760
Molecular FormulaC22H34N4O6S
Molecular Weight482.60 g/mol
Exact Mass482.22
IUPAC Name6-(1-hydroxyethyl)-3-[5-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(O)C1C(=O)N2C(C(=O)[O-])=C(SC3CNC(C(=O)N4CC[N+](C)(CCO)CC4)C3)C(C)C12
InChIInChI=1S/C22H34N4O6S/c1-12-17-16(13(2)28)21(30)25(17)18(22(31)32)19(12)33-14-10-15(23-11-14)20(29)24-4-6-26(3,7-5-24)8-9-27/h12-17,23,27-28H,4-11H2,1-3H3
InChIKeyDREMBXJYWSYRSE-UHFFFAOYSA-N
XLogP-2.45
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 5-2.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-(1-hydroxyethyl)-3-[5-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

(4R,5S,6S)-3-[(3S,5S)-5-(4,4-dimethyl-1,4-diazepan-4-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride
CID 10625292
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride
CID 67618036
3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23550223
(4R,5S,6S)-3-[(3S,5S)-5-(4-aminopiperidine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10917154
(4R,5S,6R)-3-[(3S,5S)-5-[4-(2-aminoethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(2S)-5-(methylamino)-4-oxopentan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 161391208
[1-[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]azetidin-3-yl]-(2-hydroxyethyl)-dimethylazanium
CID 67587343
(4R,5S,6S)-3-[(3S,5S)-5-(3-aminoazetidine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride
CID 67881971
(4R,5S,6R)-3-[(3S,5S)-5-(4,4-dimethylpiperazin-4-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide
CID 160815896
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3R)-3-methylpiperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride
CID 67618776
[1-[4-[[(5R)-2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]azetidin-3-yl]-trimethylazanium
CID 22881529
(5S)-6-(1-hydroxyethyl)-4-methyl-3-[5-[3-(4-methyl-1,2,4-triazol-4-ium-1-yl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154442889
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3R)-3-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride
CID 67588804

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxyethyl)-3-[5-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of 6-(1-hydroxyethyl)-3-[5-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 4742760) is 6-(1-hydroxyethyl)-3-[5-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for 6-(1-hydroxyethyl)-3-[5-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for 6-(1-hydroxyethyl)-3-[5-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(O)C1C(=O)N2C(C(=O)[O-])=C(SC3CNC(C(=O)N4CC[N+](C)(CCO)CC4)C3)C(C)C12.
What is the InChIKey of 6-(1-hydroxyethyl)-3-[5-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is DREMBXJYWSYRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O6S/c1-12-17-16(13(2)28)21(30)25(17)18(22(31)32)19(12)33-14-10-15(23-11-14)20(29)24-4-6-26(3,7-5-24)8-9-27/h12-17,23,27-28H,4-11H2,1-3H3.
What are the key properties of 6-(1-hydroxyethyl)-3-[5-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
6-(1-hydroxyethyl)-3-[5-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 482.60 g/mol, XLogP of -2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxyethyl)-3-[5-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 4742760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).