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

C23H24F3N7O10S2 — CID 70526926

About (6R,7S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-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]-7-methoxy-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 70526926) has the molecular formula C23H24F3N7O10S2 and a molecular weight of 679.61 g/mol. Its IUPAC name is (6R,7S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-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]-7-methoxy-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 70526926
• Molecular Formula: C23H24F3N7O10S2
• Molecular Weight: 679.61 g/mol
• Exact Mass: 679.10
• IUPAC Name: (6R,7S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@](NC(=O)C(N)c3ccc(O)cc3)(OC)[C@H]2SC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H23N7O8S2.C2HF3O2/c1-35-13(30)7-27-20(24-25-26-27)38-9-11-8-37-19-21(36-2,18(34)28(19)15(11)17(32)33)23-16(31)14(22)10-3-5-12(29)6-4-10;3-2(4,5)1(6)7/h3-6,14,19,29H,7-9,22H2,1-2H3,(H,23,31)(H,32,33);(H,6,7)/t14?,19-,21+;/m1./s1
• InChIKey: GVFXBPZFJLCSSY-DQKZVHKTSA-N
• XLogP: -0.31
• TPSA: 249.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.61
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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]-7-methoxy-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-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]-7-methoxy-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 70526926) is (6R,7S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-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]-7-methoxy-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-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]-7-methoxy-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is COC(=O)Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@](NC(=O)C(N)c3ccc(O)cc3)(OC)[C@H]2SC1.O=C(O)C(F)(F)F.

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

The InChIKey is GVFXBPZFJLCSSY-DQKZVHKTSA-N. The full InChI is InChI=1S/C21H23N7O8S2.C2HF3O2/c1-35-13(30)7-27-20(24-25-26-27)38-9-11-8-37-19-21(36-2,18(34)28(19)15(11)17(32)33)23-16(31)14(22)10-3-5-12(29)6-4-10;3-2(4,5)1(6)7/h3-6,14,19,29H,7-9,22H2,1-2H3,(H,23,31)(H,32,33);(H,6,7)/t14?,19-,21+;/m1./s1.

What are the key properties of (6R,7S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-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]-7-methoxy-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-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 679.61 g/mol, XLogP of -0.31, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-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 70526926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).