1-propan-2-yloxycarbonyloxyethyl (6R)-3-[[[amino(piperazin-1-yl)methylidene]hydrazinylidene]methyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H32FN11O8S2 — CID 90848929

About 1-propan-2-yloxycarbonyloxyethyl (6R)-3-[[[amino(piperazin-1-yl)methylidene]hydrazinylidene]methyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

1-propan-2-yloxycarbonyloxyethyl (6R)-3-[[[amino(piperazin-1-yl)methylidene]hydrazinylidene]methyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 90848929) has the molecular formula C24H32FN11O8S2 and a molecular weight of 685.72 g/mol. Its IUPAC name is 1-propan-2-yloxycarbonyloxyethyl (6R)-3-[[[amino(piperazin-1-yl)methylidene]hydrazinylidene]methyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 1-propan-2-yloxycarbonyloxyethyl (6R)-3-[[[amino(piperazin-1-yl)methylidene]hydrazinylidene]methyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 90848929
• Molecular Formula: C24H32FN11O8S2
• Molecular Weight: 685.72 g/mol
• Exact Mass: 685.19
• IUPAC Name: 1-propan-2-yloxycarbonyloxyethyl (6R)-3-[[[amino(piperazin-1-yl)methylidene]hydrazinylidene]methyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(C=NN=C(N)N2CCNCC2)CS[C@@H]2C(NC(=O)C(=NOCF)c3nsc(N)n3)C(=O)N12
• InChI: InChI=1S/C24H32FN11O8S2/c1-11(2)42-24(40)44-12(3)43-21(39)16-13(8-29-32-22(26)35-6-4-28-5-7-35)9-45-20-15(19(38)36(16)20)30-18(37)14(33-41-10-25)17-31-23(27)46-34-17/h8,11-12,15,20,28H,4-7,9-10H2,1-3H3,(H2,26,32)(H,30,37)(H2,27,31,34)/t12?,15?,20-/m1/s1
• InChIKey: AVXXXMIROCXBFE-DUSSMYEOSA-N
• XLogP: -0.92
• TPSA: 250.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.72
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yloxycarbonyloxyethyl (6R)-3-[[[amino(piperazin-1-yl)methylidene]hydrazinylidene]methyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 1-propan-2-yloxycarbonyloxyethyl (6R)-3-[[[amino(piperazin-1-yl)methylidene]hydrazinylidene]methyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 90848929) is 1-propan-2-yloxycarbonyloxyethyl (6R)-3-[[[amino(piperazin-1-yl)methylidene]hydrazinylidene]methyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 1-propan-2-yloxycarbonyloxyethyl (6R)-3-[[[amino(piperazin-1-yl)methylidene]hydrazinylidene]methyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 1-propan-2-yloxycarbonyloxyethyl (6R)-3-[[[amino(piperazin-1-yl)methylidene]hydrazinylidene]methyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)OC(=O)OC(C)OC(=O)C1=C(C=NN=C(N)N2CCNCC2)CS[C@@H]2C(NC(=O)C(=NOCF)c3nsc(N)n3)C(=O)N12.

What is the InChIKey of 1-propan-2-yloxycarbonyloxyethyl (6R)-3-[[[amino(piperazin-1-yl)methylidene]hydrazinylidene]methyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is AVXXXMIROCXBFE-DUSSMYEOSA-N. The full InChI is InChI=1S/C24H32FN11O8S2/c1-11(2)42-24(40)44-12(3)43-21(39)16-13(8-29-32-22(26)35-6-4-28-5-7-35)9-45-20-15(19(38)36(16)20)30-18(37)14(33-41-10-25)17-31-23(27)46-34-17/h8,11-12,15,20,28H,4-7,9-10H2,1-3H3,(H2,26,32)(H,30,37)(H2,27,31,34)/t12?,15?,20-/m1/s1.

What are the key properties of 1-propan-2-yloxycarbonyloxyethyl (6R)-3-[[[amino(piperazin-1-yl)methylidene]hydrazinylidene]methyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

1-propan-2-yloxycarbonyloxyethyl (6R)-3-[[[amino(piperazin-1-yl)methylidene]hydrazinylidene]methyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 685.72 g/mol, XLogP of -0.92, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-propan-2-yloxycarbonyloxyethyl (6R)-3-[[[amino(piperazin-1-yl)methylidene]hydrazinylidene]methyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 90848929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).