(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

C21H26N6O7S2 — CID 173412545

About (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (PubChem CID 173412545) has the molecular formula C21H26N6O7S2 and a molecular weight of 538.61 g/mol. Its IUPAC name is (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
• PubChem CID: 173412545
• Molecular Formula: C21H26N6O7S2
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.13
• IUPAC Name: (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)C1(ON=C(C(=O)NC2C(=O)N3C=C(C(=O)O)CS[C@H]23)c2nsc(N)n2)CCCC1
• InChI: InChI=1S/C21H26N6O7S2/c1-20(2,3)33-18(32)21(6-4-5-7-21)34-25-11(13-24-19(22)36-26-13)14(28)23-12-15(29)27-8-10(17(30)31)9-35-16(12)27/h8,12,16H,4-7,9H2,1-3H3,(H,23,28)(H,30,31)(H2,22,24,26)/t12?,16-/m1/s1
• InChIKey: MNJGOJRLXGMXOU-PVQCJRHBSA-N
• XLogP: 0.86
• TPSA: 186.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	3
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-(5-amino-1,2,4-thiadiazol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (CID 173412545) is (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is CC(C)(C)OC(=O)C1(ON=C(C(=O)NC2C(=O)N3C=C(C(=O)O)CS[C@H]23)c2nsc(N)n2)CCCC1.

What is the InChIKey of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?

The InChIKey is MNJGOJRLXGMXOU-PVQCJRHBSA-N. The full InChI is InChI=1S/C21H26N6O7S2/c1-20(2,3)33-18(32)21(6-4-5-7-21)34-25-11(13-24-19(22)36-26-13)14(28)23-12-15(29)27-8-10(17(30)31)9-35-16(12)27/h8,12,16H,4-7,9H2,1-3H3,(H,23,28)(H,30,31)(H2,22,24,26)/t12?,16-/m1/s1.

What are the key properties of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?

(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid has a molecular weight of 538.61 g/mol, XLogP of 0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is sourced from PubChem (CID 173412545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).