(6S,7R)-3-[[2-(2-aminoethylsulfanyl)-1H-pyridazin-6-yl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-(hydroxyamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H24N8O5S3 — CID 20720667

About (6S,7R)-3-[[2-(2-aminoethylsulfanyl)-1H-pyridazin-6-yl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-(hydroxyamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-[[2-(2-aminoethylsulfanyl)-1H-pyridazin-6-yl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-(hydroxyamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 20720667) has the molecular formula C20H24N8O5S3 and a molecular weight of 552.66 g/mol. Its IUPAC name is (6S,7R)-3-[[2-(2-aminoethylsulfanyl)-1H-pyridazin-6-yl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-(hydroxyamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-[[2-(2-aminoethylsulfanyl)-1H-pyridazin-6-yl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-(hydroxyamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 20720667
• Molecular Formula: C20H24N8O5S3
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.10
• IUPAC Name: (6S,7R)-3-[[2-(2-aminoethylsulfanyl)-1H-pyridazin-6-yl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-(hydroxyamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NCCSN1C=CC=C(SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(NO)c4cccc(N)n4)[C@@H]3SC2)N1
• InChI: InChI=1S/C20H24N8O5S3/c21-6-8-35-27-7-2-5-13(25-27)36-11-9-34-19-15(18(30)28(19)16(11)20(31)32)24-17(29)14(26-33)10-3-1-4-12(22)23-10/h1-5,7,14-15,19,25-26,33H,6,8-9,21H2,(H2,22,23)(H,24,29)(H,31,32)/t14?,15-,19+/m1/s1
• InChIKey: VNXQWYAMAWJXDA-ZDAZJVQBSA-N
• XLogP: -0.10
• TPSA: 199.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-3-[[2-(2-aminoethylsulfanyl)-1H-pyridazin-6-yl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-(hydroxyamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-3-[[2-(2-aminoethylsulfanyl)-1H-pyridazin-6-yl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-(hydroxyamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 20720667) is (6S,7R)-3-[[2-(2-aminoethylsulfanyl)-1H-pyridazin-6-yl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-(hydroxyamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-3-[[2-(2-aminoethylsulfanyl)-1H-pyridazin-6-yl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-(hydroxyamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-3-[[2-(2-aminoethylsulfanyl)-1H-pyridazin-6-yl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-(hydroxyamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NCCSN1C=CC=C(SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(NO)c4cccc(N)n4)[C@@H]3SC2)N1.

What is the InChIKey of (6S,7R)-3-[[2-(2-aminoethylsulfanyl)-1H-pyridazin-6-yl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-(hydroxyamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VNXQWYAMAWJXDA-ZDAZJVQBSA-N. The full InChI is InChI=1S/C20H24N8O5S3/c21-6-8-35-27-7-2-5-13(25-27)36-11-9-34-19-15(18(30)28(19)16(11)20(31)32)24-17(29)14(26-33)10-3-1-4-12(22)23-10/h1-5,7,14-15,19,25-26,33H,6,8-9,21H2,(H2,22,23)(H,24,29)(H,31,32)/t14?,15-,19+/m1/s1.

What are the key properties of (6S,7R)-3-[[2-(2-aminoethylsulfanyl)-1H-pyridazin-6-yl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-(hydroxyamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-3-[[2-(2-aminoethylsulfanyl)-1H-pyridazin-6-yl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-(hydroxyamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 552.66 g/mol, XLogP of -0.10, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-[[2-(2-aminoethylsulfanyl)-1H-pyridazin-6-yl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-(hydroxyamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 20720667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).