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

C28H29N7O6S2 — CID 173319357

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

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 173319357) has the molecular formula C28H29N7O6S2 and a molecular weight of 623.72 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-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 173319357
• Molecular Formula: C28H29N7O6S2
• Molecular Weight: 623.72 g/mol
• Exact Mass: 623.16
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C[n+]1cccc(N2CCC(=CC3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)/C(=N\OC5CCCC5)c5csc(N)n5)[C@H]4SC3)C2=O)c1
• InChI: InChI=1S/C28H29N7O6S2/c1-33-9-4-5-17(12-33)34-10-8-15(24(34)37)11-16-13-42-26-21(25(38)35(26)22(16)27(39)40)31-23(36)20(19-14-43-28(29)30-19)32-41-18-6-2-3-7-18/h4-5,9,11-12,14,18,21,26H,2-3,6-8,10,13H2,1H3,(H3-,29,30,31,36,39,40)/b15-11?,32-20-/t21-,26-/m1/s1
• InChIKey: MFPOBTBYRNAVIU-QCTOIXCMSA-N
• XLogP: -0.02
• TPSA: 174.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.72
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	2
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)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

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-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 173319357) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

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-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C[n+]1cccc(N2CCC(=CC3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)/C(=N\OC5CCCC5)c5csc(N)n5)[C@H]4SC3)C2=O)c1.

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-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is MFPOBTBYRNAVIU-QCTOIXCMSA-N. The full InChI is InChI=1S/C28H29N7O6S2/c1-33-9-4-5-17(12-33)34-10-8-15(24(34)37)11-16-13-42-26-21(25(38)35(26)22(16)27(39)40)31-23(36)20(19-14-43-28(29)30-19)32-41-18-6-2-3-7-18/h4-5,9,11-12,14,18,21,26H,2-3,6-8,10,13H2,1H3,(H3-,29,30,31,36,39,40)/b15-11?,32-20-/t21-,26-/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-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 623.72 g/mol, XLogP of -0.02, 8 rotatable bonds, 2 hydrogen bond donors, and 11 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-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 173319357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).