(7R)-3-[(6-tert-butyl-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(methoxymethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H30N6O7S3 — CID 70633248

About (7R)-3-[(6-tert-butyl-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(methoxymethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-3-[(6-tert-butyl-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(methoxymethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70633248) has the molecular formula C25H30N6O7S3 and a molecular weight of 622.75 g/mol. Its IUPAC name is (7R)-3-[(6-tert-butyl-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(methoxymethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-3-[(6-tert-butyl-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(methoxymethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70633248
• Molecular Formula: C25H30N6O7S3
• Molecular Weight: 622.75 g/mol
• Exact Mass: 622.13
• IUPAC Name: (7R)-3-[(6-tert-butyl-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(methoxymethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COCNC(=O)NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3ccc(C(C)(C)C)n[n+]3[O-])CSC12)c1cccs1
• InChI: InChI=1S/C25H30N6O7S3/c1-25(2,3)15-7-8-16(31(37)29-15)40-10-13-11-41-22-18(21(33)30(22)19(13)23(34)35)27-20(32)17(14-6-5-9-39-14)28-24(36)26-12-38-4/h5-9,17-18,22H,10-12H2,1-4H3,(H,27,32)(H,34,35)(H2,26,28,36)/t17?,18-,22?/m1/s1
• InChIKey: LMRGRGQMVFFFGL-WUZYXKQASA-N
• XLogP: 1.55
• TPSA: 176.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.75
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-3-[(6-tert-butyl-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(methoxymethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7R)-3-[(6-tert-butyl-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(methoxymethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70633248) is (7R)-3-[(6-tert-butyl-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(methoxymethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7R)-3-[(6-tert-butyl-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(methoxymethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7R)-3-[(6-tert-butyl-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(methoxymethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COCNC(=O)NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3ccc(C(C)(C)C)n[n+]3[O-])CSC12)c1cccs1.

What is the InChIKey of (7R)-3-[(6-tert-butyl-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(methoxymethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LMRGRGQMVFFFGL-WUZYXKQASA-N. The full InChI is InChI=1S/C25H30N6O7S3/c1-25(2,3)15-7-8-16(31(37)29-15)40-10-13-11-41-22-18(21(33)30(22)19(13)23(34)35)27-20(32)17(14-6-5-9-39-14)28-24(36)26-12-38-4/h5-9,17-18,22H,10-12H2,1-4H3,(H,27,32)(H,34,35)(H2,26,28,36)/t17?,18-,22?/m1/s1.

What are the key properties of (7R)-3-[(6-tert-butyl-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(methoxymethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7R)-3-[(6-tert-butyl-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(methoxymethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 622.75 g/mol, XLogP of 1.55, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-[(6-tert-butyl-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(methoxymethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70633248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).