(6S)-7-[[2-(4-aminophenyl)-2-hydroxyacetyl]amino]-3-[[2-(carboxymethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H21N7O8S2 — CID 70631201

About (6S)-7-[[2-(4-aminophenyl)-2-hydroxyacetyl]amino]-3-[[2-(carboxymethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(4-aminophenyl)-2-hydroxyacetyl]amino]-3-[[2-(carboxymethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70631201) has the molecular formula C23H21N7O8S2 and a molecular weight of 587.60 g/mol. Its IUPAC name is (6S)-7-[[2-(4-aminophenyl)-2-hydroxyacetyl]amino]-3-[[2-(carboxymethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(4-aminophenyl)-2-hydroxyacetyl]amino]-3-[[2-(carboxymethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70631201
• Molecular Formula: C23H21N7O8S2
• Molecular Weight: 587.60 g/mol
• Exact Mass: 587.09
• IUPAC Name: (6S)-7-[[2-(4-aminophenyl)-2-hydroxyacetyl]amino]-3-[[2-(carboxymethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1ccc(C(O)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4ccc5nn(CC(=O)O)c(=O)n5n4)CS[C@@H]23)cc1
• InChI: InChI=1S/C23H21N7O8S2/c24-12-3-1-10(2-4-12)18(33)19(34)25-16-20(35)29-17(22(36)37)11(9-40-21(16)29)8-39-14-6-5-13-26-28(7-15(31)32)23(38)30(13)27-14/h1-6,16,18,21,33H,7-9,24H2,(H,25,34)(H,31,32)(H,36,37)/t16?,18?,21-/m0/s1
• InChIKey: FENLMWZLYCNXQY-IAYYMHMVSA-N
• XLogP: -0.88
• TPSA: 222.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.60
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(4-aminophenyl)-2-hydroxyacetyl]amino]-3-[[2-(carboxymethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(4-aminophenyl)-2-hydroxyacetyl]amino]-3-[[2-(carboxymethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70631201) is (6S)-7-[[2-(4-aminophenyl)-2-hydroxyacetyl]amino]-3-[[2-(carboxymethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-(4-aminophenyl)-2-hydroxyacetyl]amino]-3-[[2-(carboxymethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-(4-aminophenyl)-2-hydroxyacetyl]amino]-3-[[2-(carboxymethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1ccc(C(O)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4ccc5nn(CC(=O)O)c(=O)n5n4)CS[C@@H]23)cc1.

What is the InChIKey of (6S)-7-[[2-(4-aminophenyl)-2-hydroxyacetyl]amino]-3-[[2-(carboxymethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is FENLMWZLYCNXQY-IAYYMHMVSA-N. The full InChI is InChI=1S/C23H21N7O8S2/c24-12-3-1-10(2-4-12)18(33)19(34)25-16-20(35)29-17(22(36)37)11(9-40-21(16)29)8-39-14-6-5-13-26-28(7-15(31)32)23(38)30(13)27-14/h1-6,16,18,21,33H,7-9,24H2,(H,25,34)(H,31,32)(H,36,37)/t16?,18?,21-/m0/s1.

What are the key properties of (6S)-7-[[2-(4-aminophenyl)-2-hydroxyacetyl]amino]-3-[[2-(carboxymethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-(4-aminophenyl)-2-hydroxyacetyl]amino]-3-[[2-(carboxymethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 587.60 g/mol, XLogP of -0.88, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(4-aminophenyl)-2-hydroxyacetyl]amino]-3-[[2-(carboxymethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70631201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).