(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C30H34N7O8S+ — CID 173320748

About (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173320748) has the molecular formula C30H34N7O8S+ and a molecular weight of 652.71 g/mol. Its IUPAC name is (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173320748
• Molecular Formula: C30H34N7O8S+
• Molecular Weight: 652.71 g/mol
• Exact Mass: 652.22
• IUPAC Name: (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[n+]1cccc(N2CCC(=CC3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)OC(C)(C)C)c5csc(N)n5)[C@H]4CC3)C2=O)c1
• InChI: InChI=1S/C30H33N7O8S/c1-30(2,3)45-21(38)14-44-34-22(19-15-46-29(31)32-19)25(39)33-23-20-8-7-16(24(28(42)43)37(20)27(23)41)12-17-9-11-36(26(17)40)18-6-5-10-35(4)13-18/h5-6,10,12-13,15,20,23H,7-9,11,14H2,1-4H3,(H3-,31,32,33,39,42,43)/p+1/b17-12?,34-22-/t20-,23+/m1/s1
• InChIKey: XXPKWYRSCLGIRD-SJEKVQFDSA-O
• XLogP: 0.80
• TPSA: 197.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.71
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173320748) is (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[n+]1cccc(N2CCC(=CC3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)OC(C)(C)C)c5csc(N)n5)[C@H]4CC3)C2=O)c1.

What is the InChIKey of (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XXPKWYRSCLGIRD-SJEKVQFDSA-O. The full InChI is InChI=1S/C30H33N7O8S/c1-30(2,3)45-21(38)14-44-34-22(19-15-46-29(31)32-19)25(39)33-23-20-8-7-16(24(28(42)43)37(20)27(23)41)12-17-9-11-36(26(17)40)18-6-5-10-35(4)13-18/h5-6,10,12-13,15,20,23H,7-9,11,14H2,1-4H3,(H3-,31,32,33,39,42,43)/p+1/b17-12?,34-22-/t20-,23+/m1/s1.

What are the key properties of (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 652.71 g/mol, XLogP of 0.80, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173320748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).