sodium (6R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-8-oxo-3-[(6-oxo-1H-pyridazin-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H20N5NaO5S2 — CID 160542192

About sodium (6R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-8-oxo-3-[(6-oxo-1H-pyridazin-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-8-oxo-3-[(6-oxo-1H-pyridazin-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 160542192) has the molecular formula C21H20N5NaO5S2 and a molecular weight of 509.55 g/mol. Its IUPAC name is sodium (6R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-8-oxo-3-[(6-oxo-1H-pyridazin-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-8-oxo-3-[(6-oxo-1H-pyridazin-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 160542192
• Molecular Formula: C21H20N5NaO5S2
• Molecular Weight: 509.55 g/mol
• Exact Mass: 509.08
• IUPAC Name: sodium (6R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-8-oxo-3-[(6-oxo-1H-pyridazin-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: NCc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3ccc(=O)[nH]n3)CS[C@H]12.[Na+]
• InChI: InChI=1S/C21H21N5O5S2.Na/c22-8-12-4-2-1-3-11(12)7-15(28)23-17-19(29)26-18(21(30)31)13(10-33-20(17)26)9-32-16-6-5-14(27)24-25-16;/h1-6,17,20H,7-10,22H2,(H,23,28)(H,24,27)(H,30,31);/q;+1/p-1/t17?,20-;/m1./s1
• InChIKey: QWXWJWKHKFKLOD-NJPRBYKHSA-M
• XLogP: -4.03
• TPSA: 161.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.55
LogP ≤ 5	-4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of sodium (6R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-8-oxo-3-[(6-oxo-1H-pyridazin-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-8-oxo-3-[(6-oxo-1H-pyridazin-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 160542192) is sodium (6R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-8-oxo-3-[(6-oxo-1H-pyridazin-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-8-oxo-3-[(6-oxo-1H-pyridazin-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-8-oxo-3-[(6-oxo-1H-pyridazin-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is NCc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3ccc(=O)[nH]n3)CS[C@H]12.[Na+].

What is the InChIKey of sodium (6R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-8-oxo-3-[(6-oxo-1H-pyridazin-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is QWXWJWKHKFKLOD-NJPRBYKHSA-M. The full InChI is InChI=1S/C21H21N5O5S2.Na/c22-8-12-4-2-1-3-11(12)7-15(28)23-17-19(29)26-18(21(30)31)13(10-33-20(17)26)9-32-16-6-5-14(27)24-25-16;/h1-6,17,20H,7-10,22H2,(H,23,28)(H,24,27)(H,30,31);/q;+1/p-1/t17?,20-;/m1./s1.

What are the key properties of sodium (6R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-8-oxo-3-[(6-oxo-1H-pyridazin-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-8-oxo-3-[(6-oxo-1H-pyridazin-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 509.55 g/mol, XLogP of -4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-8-oxo-3-[(6-oxo-1H-pyridazin-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 160542192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).