(6R,7S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

C22H22F3N7O10S2 — CID 70526009

About (6R,7S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

(6R,7S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 70526009) has the molecular formula C22H22F3N7O10S2 and a molecular weight of 665.59 g/mol. Its IUPAC name is (6R,7S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (6R,7S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 70526009
• Molecular Formula: C22H22F3N7O10S2
• Molecular Weight: 665.59 g/mol
• Exact Mass: 665.08
• IUPAC Name: (6R,7S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CO[C@@]1(NC(=O)C(N)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@@H]21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H21N7O8S2.C2HF3O2/c1-35-20(22-15(31)13(21)9-2-4-11(28)5-3-9)17(34)27-14(16(32)33)10(7-36-18(20)27)8-37-19-23-24-25-26(19)6-12(29)30;3-2(4,5)1(6)7/h2-5,13,18,28H,6-8,21H2,1H3,(H,22,31)(H,29,30)(H,32,33);(H,6,7)/t13?,18-,20+;/m1./s1
• InChIKey: WDYOPXBKXUFRCP-AVBCWICVSA-N
• XLogP: -0.40
• TPSA: 260.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.59
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	6
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 (6R,7S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (6R,7S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 70526009) is (6R,7S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (6R,7S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (6R,7S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is CO[C@@]1(NC(=O)C(N)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@@H]21.O=C(O)C(F)(F)F.

What is the InChIKey of (6R,7S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is WDYOPXBKXUFRCP-AVBCWICVSA-N. The full InChI is InChI=1S/C20H21N7O8S2.C2HF3O2/c1-35-20(22-15(31)13(21)9-2-4-11(28)5-3-9)17(34)27-14(16(32)33)10(7-36-18(20)27)8-37-19-23-24-25-26(19)6-12(29)30;3-2(4,5)1(6)7/h2-5,13,18,28H,6-8,21H2,1H3,(H,22,31)(H,29,30)(H,32,33);(H,6,7)/t13?,18-,20+;/m1./s1.

What are the key properties of (6R,7S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

(6R,7S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 665.59 g/mol, XLogP of -0.40, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70526009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).