(6R,7R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-[2-methyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H25N5O10S — CID 54183791

About (6R,7R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-[2-methyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-[2-methyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54183791) has the molecular formula C22H25N5O10S and a molecular weight of 551.53 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-[2-methyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-[2-methyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54183791
• Molecular Formula: C22H25N5O10S
• Molecular Weight: 551.53 g/mol
• Exact Mass: 551.13
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-[2-methyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CNC(=O)NC(=O)C(C)(C)ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1ccco1
• InChI: InChI=1S/C22H25N5O10S/c1-10(28)36-8-11-9-38-18-14(17(30)27(18)15(11)19(31)32)24-16(29)13(12-6-5-7-35-12)26-37-22(2,3)20(33)25-21(34)23-4/h5-7,14,18H,8-9H2,1-4H3,(H,24,29)(H,31,32)(H2,23,25,33,34)/t14-,18-/m1/s1
• InChIKey: PDSHHKOXJNYTRL-RDTXWAMCSA-N
• XLogP: -0.46
• TPSA: 205.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.53
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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,7R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-[2-methyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-[2-methyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54183791) is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-[2-methyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-[2-methyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-[2-methyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CNC(=O)NC(=O)C(C)(C)ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1ccco1.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-[2-methyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is PDSHHKOXJNYTRL-RDTXWAMCSA-N. The full InChI is InChI=1S/C22H25N5O10S/c1-10(28)36-8-11-9-38-18-14(17(30)27(18)15(11)19(31)32)24-16(29)13(12-6-5-7-35-12)26-37-22(2,3)20(33)25-21(34)23-4/h5-7,14,18H,8-9H2,1-4H3,(H,24,29)(H,31,32)(H2,23,25,33,34)/t14-,18-/m1/s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-[2-methyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-[2-methyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 551.53 g/mol, XLogP of -0.46, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-[2-methyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54183791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).