(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

C22H30N6O5S — CID 154442889

About (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

(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 (PubChem CID 154442889) has the molecular formula C22H30N6O5S and a molecular weight of 490.59 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 154442889
• Molecular Formula: C22H30N6O5S
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.20
• IUPAC Name: (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
• SMILES: CC(O)C1C(=O)N2C(C(=O)[O-])=C(SC3CNC(C(=O)N4CCC(n5c[n+](C)cn5)C4)C3)C(C)[C@H]12
• InChI: InChI=1S/C22H30N6O5S/c1-11-17-16(12(2)29)21(31)28(17)18(22(32)33)19(11)34-14-6-15(23-7-14)20(30)26-5-4-13(8-26)27-10-25(3)9-24-27/h9-17,23,29H,4-8H2,1-3H3/t11?,12?,13?,14?,15?,16?,17-/m1/s1
• InChIKey: YRVZRWKNGLKLMF-ASUKBFJSSA-N
• XLogP: -2.24
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	-2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(O)C1C(=O)N2C(C(=O)[O-])=C(SC3CNC(C(=O)N4CCC(n5c[n+](C)cn5)C4)C3)C(C)[C@H]12.

What is the InChIKey of (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?

The InChIKey is YRVZRWKNGLKLMF-ASUKBFJSSA-N. The full InChI is InChI=1S/C22H30N6O5S/c1-11-17-16(12(2)29)21(31)28(17)18(22(32)33)19(11)34-14-6-15(23-7-14)20(30)26-5-4-13(8-26)27-10-25(3)9-24-27/h9-17,23,29H,4-8H2,1-3H3/t11?,12?,13?,14?,15?,16?,17-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 490.59 g/mol, XLogP of -2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 154442889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).