acetyloxymethyl (6R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C25H30ClN9O9S2 — CID 88777595

About acetyloxymethyl (6R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

acetyloxymethyl (6R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 88777595) has the molecular formula C25H30ClN9O9S2 and a molecular weight of 700.16 g/mol. Its IUPAC name is acetyloxymethyl (6R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: acetyloxymethyl (6R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 88777595
• Molecular Formula: C25H30ClN9O9S2
• Molecular Weight: 700.16 g/mol
• Exact Mass: 699.13
• IUPAC Name: acetyloxymethyl (6R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: CNC(=O)N(C)C(=O)NC(C(=O)NC1C(=O)N2CC(C(=O)OCOC(C)=O)(C(C)Sc3nn[nH]n3)CS[C@H]12)c1ccc(O)c(Cl)c1
• InChI: InChI=1S/C25H30ClN9O9S2/c1-11(46-22-30-32-33-31-22)25(21(40)44-10-43-12(2)36)8-35-19(39)17(20(35)45-9-25)28-18(38)16(13-5-6-15(37)14(26)7-13)29-24(42)34(4)23(41)27-3/h5-7,11,16-17,20,37H,8-10H2,1-4H3,(H,27,41)(H,28,38)(H,29,42)(H,30,31,32,33)/t11?,16?,17?,20-,25?/m1/s1
• InChIKey: KQMPHKGAUVSSTA-ZLVVGAHESA-N
• XLogP: 0.21
• TPSA: 238.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.16
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl (6R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of acetyloxymethyl (6R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 88777595) is acetyloxymethyl (6R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for acetyloxymethyl (6R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for acetyloxymethyl (6R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CNC(=O)N(C)C(=O)NC(C(=O)NC1C(=O)N2CC(C(=O)OCOC(C)=O)(C(C)Sc3nn[nH]n3)CS[C@H]12)c1ccc(O)c(Cl)c1.

What is the InChIKey of acetyloxymethyl (6R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is KQMPHKGAUVSSTA-ZLVVGAHESA-N. The full InChI is InChI=1S/C25H30ClN9O9S2/c1-11(46-22-30-32-33-31-22)25(21(40)44-10-43-12(2)36)8-35-19(39)17(20(35)45-9-25)28-18(38)16(13-5-6-15(37)14(26)7-13)29-24(42)34(4)23(41)27-3/h5-7,11,16-17,20,37H,8-10H2,1-4H3,(H,27,41)(H,28,38)(H,29,42)(H,30,31,32,33)/t11?,16?,17?,20-,25?/m1/s1.

What are the key properties of acetyloxymethyl (6R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

acetyloxymethyl (6R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 700.16 g/mol, XLogP of 0.21, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for acetyloxymethyl (6R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 88777595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).