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

C29H32N7O6S2+ — CID 173319252

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[(1-methylpyridin-1-ium-2-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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[(1-methylpyridin-1-ium-2-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173319252) has the molecular formula C29H32N7O6S2+ and a molecular weight of 638.75 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[(1-methylpyridin-1-ium-2-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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[(1-methylpyridin-1-ium-2-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173319252
• Molecular Formula: C29H32N7O6S2+
• Molecular Weight: 638.75 g/mol
• Exact Mass: 638.19
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[(1-methylpyridin-1-ium-2-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[n+]1ccccc1CN1CCC(=CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC4CCCC4)c4csc(N)n4)[C@H]3SC2)C1=O
• InChI: InChI=1S/C29H31N7O6S2/c1-34-10-5-4-6-18(34)13-35-11-9-16(25(35)38)12-17-14-43-27-22(26(39)36(27)23(17)28(40)41)32-24(37)21(20-15-44-29(30)31-20)33-42-19-7-2-3-8-19/h4-6,10,12,15,19,22,27H,2-3,7-9,11,13-14H2,1H3,(H3-,30,31,32,37,40,41)/p+1/b16-12?,33-21-/t22-,27-/m1/s1
• InChIKey: RKLBKVUCNYSEKT-KMUFNIFVSA-O
• XLogP: 1.31
• TPSA: 171.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.75
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[(1-methylpyridin-1-ium-2-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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[(1-methylpyridin-1-ium-2-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173319252) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[(1-methylpyridin-1-ium-2-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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[(1-methylpyridin-1-ium-2-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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[(1-methylpyridin-1-ium-2-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[n+]1ccccc1CN1CCC(=CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC4CCCC4)c4csc(N)n4)[C@H]3SC2)C1=O.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[(1-methylpyridin-1-ium-2-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 RKLBKVUCNYSEKT-KMUFNIFVSA-O. The full InChI is InChI=1S/C29H31N7O6S2/c1-34-10-5-4-6-18(34)13-35-11-9-16(25(35)38)12-17-14-43-27-22(26(39)36(27)23(17)28(40)41)32-24(37)21(20-15-44-29(30)31-20)33-42-19-7-2-3-8-19/h4-6,10,12,15,19,22,27H,2-3,7-9,11,13-14H2,1H3,(H3-,30,31,32,37,40,41)/p+1/b16-12?,33-21-/t22-,27-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[(1-methylpyridin-1-ium-2-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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[(1-methylpyridin-1-ium-2-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 638.75 g/mol, XLogP of 1.31, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[(1-methylpyridin-1-ium-2-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 173319252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).