(6R,7R)-7-amino-3-[[1-[[1-[2-(2-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H26N5O6S+ — CID 173319108

About (6R,7R)-7-amino-3-[[1-[[1-[2-(2-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-amino-3-[[1-[[1-[2-(2-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173319108) has the molecular formula C26H26N5O6S+ and a molecular weight of 536.59 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-[[1-[[1-[2-(2-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-amino-3-[[1-[[1-[2-(2-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173319108
• Molecular Formula: C26H26N5O6S+
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.16
• IUPAC Name: (6R,7R)-7-amino-3-[[1-[[1-[2-(2-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: N[C@@H]1C(=O)N2C(C(=O)O)=C(C=C3CCN(Cc4cc[n+](CC(=O)Nc5ccccc5O)cc4)C3=O)CS[C@H]12
• InChI: InChI=1S/C26H25N5O6S/c27-21-24(35)31-22(26(36)37)17(14-38-25(21)31)11-16-7-10-30(23(16)34)12-15-5-8-29(9-6-15)13-20(33)28-18-3-1-2-4-19(18)32/h1-6,8-9,11,21,25H,7,10,12-14,27H2,(H2-,28,32,33,36,37)/p+1/t21-,25-/m1/s1
• InChIKey: MDWRVXUIAOTVBH-PXDATVDWSA-O
• XLogP: 0.56
• TPSA: 157.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-[[1-[[1-[2-(2-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-amino-3-[[1-[[1-[2-(2-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173319108) is (6R,7R)-7-amino-3-[[1-[[1-[2-(2-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-amino-3-[[1-[[1-[2-(2-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-amino-3-[[1-[[1-[2-(2-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@@H]1C(=O)N2C(C(=O)O)=C(C=C3CCN(Cc4cc[n+](CC(=O)Nc5ccccc5O)cc4)C3=O)CS[C@H]12.

What is the InChIKey of (6R,7R)-7-amino-3-[[1-[[1-[2-(2-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MDWRVXUIAOTVBH-PXDATVDWSA-O. The full InChI is InChI=1S/C26H25N5O6S/c27-21-24(35)31-22(26(36)37)17(14-38-25(21)31)11-16-7-10-30(23(16)34)12-15-5-8-29(9-6-15)13-20(33)28-18-3-1-2-4-19(18)32/h1-6,8-9,11,21,25H,7,10,12-14,27H2,(H2-,28,32,33,36,37)/p+1/t21-,25-/m1/s1.

What are the key properties of (6R,7R)-7-amino-3-[[1-[[1-[2-(2-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-amino-3-[[1-[[1-[2-(2-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 536.59 g/mol, XLogP of 0.56, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-amino-3-[[1-[[1-[2-(2-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173319108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).