(6R)-7-[[2-[2-(6-amino-2-pyridinyl)propoxyimino]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C20H25N9O5S2 — CID 173430144

About (6R)-7-[[2-[2-(6-amino-2-pyridinyl)propoxyimino]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-[2-(6-amino-2-pyridinyl)propoxyimino]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173430144) has the molecular formula C20H25N9O5S2 and a molecular weight of 535.61 g/mol. Its IUPAC name is (6R)-7-[[2-[2-(6-amino-2-pyridinyl)propoxyimino]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-[2-(6-amino-2-pyridinyl)propoxyimino]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173430144
• Molecular Formula: C20H25N9O5S2
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.14
• IUPAC Name: (6R)-7-[[2-[2-(6-amino-2-pyridinyl)propoxyimino]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CC(CON=CC(=O)NC1C(=O)N2CC(C(=O)O)(C(C)Sc3nn[nH]n3)CS[C@H]12)c1cccc(N)n1
• InChI: InChI=1S/C20H25N9O5S2/c1-10(12-4-3-5-13(21)23-12)7-34-22-6-14(30)24-15-16(31)29-8-20(18(32)33,9-35-17(15)29)11(2)36-19-25-27-28-26-19/h3-6,10-11,15,17H,7-9H2,1-2H3,(H2,21,23)(H,24,30)(H,32,33)(H,25,26,27,28)/t10?,11?,15?,17-,20?/m1/s1
• InChIKey: GLSGXSQIAJGIHZ-CIFGHYAKSA-N
• XLogP: -0.07
• TPSA: 201.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-[2-(6-amino-2-pyridinyl)propoxyimino]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-[2-(6-amino-2-pyridinyl)propoxyimino]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173430144) is (6R)-7-[[2-[2-(6-amino-2-pyridinyl)propoxyimino]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-[2-(6-amino-2-pyridinyl)propoxyimino]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-[2-(6-amino-2-pyridinyl)propoxyimino]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(CON=CC(=O)NC1C(=O)N2CC(C(=O)O)(C(C)Sc3nn[nH]n3)CS[C@H]12)c1cccc(N)n1.

What is the InChIKey of (6R)-7-[[2-[2-(6-amino-2-pyridinyl)propoxyimino]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is GLSGXSQIAJGIHZ-CIFGHYAKSA-N. The full InChI is InChI=1S/C20H25N9O5S2/c1-10(12-4-3-5-13(21)23-12)7-34-22-6-14(30)24-15-16(31)29-8-20(18(32)33,9-35-17(15)29)11(2)36-19-25-27-28-26-19/h3-6,10-11,15,17H,7-9H2,1-2H3,(H2,21,23)(H,24,30)(H,32,33)(H,25,26,27,28)/t10?,11?,15?,17-,20?/m1/s1.

What are the key properties of (6R)-7-[[2-[2-(6-amino-2-pyridinyl)propoxyimino]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-[2-(6-amino-2-pyridinyl)propoxyimino]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 535.61 g/mol, XLogP of -0.07, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-[2-(6-amino-2-pyridinyl)propoxyimino]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173430144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).