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

C29H31N8O7S2+ — CID 173319165

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

(6R,7R)-3-[[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173319165) has the molecular formula C29H31N8O7S2+ and a molecular weight of 667.75 g/mol. Its IUPAC name is (6R,7R)-3-[[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173319165
• Molecular Formula: C29H31N8O7S2+
• Molecular Weight: 667.75 g/mol
• Exact Mass: 667.18
• IUPAC Name: (6R,7R)-3-[[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(=O)C[n+]1cccc(N2CCC(=CC3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)C(=NOC5CCCC5)c5csc(N)n5)[C@H]4SC3)C2=O)c1
• InChI: InChI=1S/C29H30N8O7S2/c30-20(38)12-35-8-3-4-17(11-35)36-9-7-15(25(36)40)10-16-13-45-27-22(26(41)37(27)23(16)28(42)43)33-24(39)21(19-14-46-29(31)32-19)34-44-18-5-1-2-6-18/h3-4,8,10-11,14,18,22,27H,1-2,5-7,9,12-13H2,(H5-,30,31,32,33,38,39,42,43)/p+1/t22-,27-/m1/s1
• InChIKey: URGRBQJSAKXFNN-AJTFRIOCSA-O
• XLogP: 0.26
• TPSA: 214.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.75
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	4
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,7R)-3-[[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173319165) is (6R,7R)-3-[[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-3-[[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=O)C[n+]1cccc(N2CCC(=CC3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)C(=NOC5CCCC5)c5csc(N)n5)[C@H]4SC3)C2=O)c1.

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

The InChIKey is URGRBQJSAKXFNN-AJTFRIOCSA-O. The full InChI is InChI=1S/C29H30N8O7S2/c30-20(38)12-35-8-3-4-17(11-35)36-9-7-15(25(36)40)10-16-13-45-27-22(26(41)37(27)23(16)28(42)43)33-24(39)21(19-14-46-29(31)32-19)34-44-18-5-1-2-6-18/h3-4,8,10-11,14,18,22,27H,1-2,5-7,9,12-13H2,(H5-,30,31,32,33,38,39,42,43)/p+1/t22-,27-/m1/s1.

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

(6R,7R)-3-[[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 667.75 g/mol, XLogP of 0.26, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173319165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).