(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yloxyimino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H30N8O8S4 — CID 154417006

About (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yloxyimino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yloxyimino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154417006) has the molecular formula C25H30N8O8S4 and a molecular weight of 698.83 g/mol. Its IUPAC name is (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yloxyimino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yloxyimino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 154417006
• Molecular Formula: C25H30N8O8S4
• Molecular Weight: 698.83 g/mol
• Exact Mass: 698.11
• IUPAC Name: (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yloxyimino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCC(CNC(=O)OC(C)(C)C)ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12)c1csc(NC=O)n1
• InChI: InChI=1S/C25H30N8O8S4/c1-5-13(6-26-23(39)40-25(2,3)4)41-32-15(14-9-43-22(29-14)27-10-34)18(35)30-16-19(36)33-17(21(37)38)12(7-42-20(16)33)8-44-24-31-28-11-45-24/h9-11,13,16,20H,5-8H2,1-4H3,(H,26,39)(H,30,35)(H,37,38)(H,27,29,34)/t13?,16?,20-/m1/s1
• InChIKey: NAVYTPXCJPEMDF-VRGJXPMKSA-N
• XLogP: 2.12
• TPSA: 214.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.83
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yloxyimino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yloxyimino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154417006) is (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yloxyimino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yloxyimino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yloxyimino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCC(CNC(=O)OC(C)(C)C)ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12)c1csc(NC=O)n1.

What is the InChIKey of (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yloxyimino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NAVYTPXCJPEMDF-VRGJXPMKSA-N. The full InChI is InChI=1S/C25H30N8O8S4/c1-5-13(6-26-23(39)40-25(2,3)4)41-32-15(14-9-43-22(29-14)27-10-34)18(35)30-16-19(36)33-17(21(37)38)12(7-42-20(16)33)8-44-24-31-28-11-45-24/h9-11,13,16,20H,5-8H2,1-4H3,(H,26,39)(H,30,35)(H,37,38)(H,27,29,34)/t13?,16?,20-/m1/s1.

What are the key properties of (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yloxyimino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yloxyimino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 698.83 g/mol, XLogP of 2.12, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yloxyimino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154417006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).