[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

About [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

[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 (PubChem CID 67587343) has the molecular formula C22H35N4O6S+ and a molecular weight of 483.61 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name	[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
PubChem CID	67587343
Molecular Formula	C22H35N4O6S+
Molecular Weight	483.61 g/mol
Exact Mass	483.23
IUPAC Name	[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
SMILES	CC(O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC([N+](C)(C)CCO)C4)C3)[C@H](C)[C@H]12
InChI	InChI=1S/C22H34N4O6S/c1-11-17-16(12(2)28)21(30)25(17)18(22(31)32)19(11)33-14-7-15(23-8-14)20(29)24-9-13(10-24)26(3,4)5-6-27/h11-17,23,27-28H,5-10H2,1-4H3/p+1/t11-,12?,14+,15+,16-,17-/m1/s1
InChIKey	NETLOXLDXAGYFH-RUGUAJOJSA-O
XLogP	-1.12
TPSA	130.41 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	-1.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CC(O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC([N+](C)(C)CCO)C4)C3)[C@H](C)[C@H]12.

What is the InChIKey of [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?

The InChIKey is NETLOXLDXAGYFH-RUGUAJOJSA-O. The full InChI is InChI=1S/C22H34N4O6S/c1-11-17-16(12(2)28)21(30)25(17)18(22(31)32)19(11)33-14-7-15(23-8-14)20(29)24-9-13(10-24)26(3,4)5-6-27/h11-17,23,27-28H,5-10H2,1-4H3/p+1/t11-,12?,14+,15+,16-,17-/m1/s1.

What are the key properties of [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?

[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 has a molecular weight of 483.61 g/mol, XLogP of -1.12, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 67587343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).