(6R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H28ClN7O8S2 — CID 137195925

About (6R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 137195925) has the molecular formula C25H28ClN7O8S2 and a molecular weight of 654.13 g/mol. Its IUPAC name is (6R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 137195925
• Molecular Formula: C25H28ClN7O8S2
• Molecular Weight: 654.13 g/mol
• Exact Mass: 653.11
• IUPAC Name: (6R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1ccc(O)c(Cl)c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H28ClN7O8S2/c1-11(23(39)40-25(2,3)4)41-29-16(12-6-7-15(34)14(26)8-12)19(35)27-17-20(36)33-18(22(37)38)13(9-42-21(17)33)10-43-24-28-30-31-32(24)5/h6-8,11,17,21,34H,9-10H2,1-5H3,(H,27,35)(H,37,38)/t11?,17?,21-/m1/s1
• InChIKey: QFSHWZBMAJWAKD-OWPRLUFZSA-N
• XLogP: 1.55
• TPSA: 198.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.13
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 137195925) is (6R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1ccc(O)c(Cl)c1)C(=O)OC(C)(C)C.

What is the InChIKey of (6R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is QFSHWZBMAJWAKD-OWPRLUFZSA-N. The full InChI is InChI=1S/C25H28ClN7O8S2/c1-11(23(39)40-25(2,3)4)41-29-16(12-6-7-15(34)14(26)8-12)19(35)27-17-20(36)33-18(22(37)38)13(9-42-21(17)33)10-43-24-28-30-31-32(24)5/h6-8,11,17,21,34H,9-10H2,1-5H3,(H,27,35)(H,37,38)/t11?,17?,21-/m1/s1.

What are the key properties of (6R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 654.13 g/mol, XLogP of 1.55, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 137195925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).