(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(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 173319360

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(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-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(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 173319360) has the molecular formula C28H29N7O6S2 and a molecular weight of 623.72 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(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-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(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: 173319360
• Molecular Formula: C28H29N7O6S2
• Molecular Weight: 623.72 g/mol
• Exact Mass: 623.16
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(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(C(=C2CCNC2=O)C2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)C(=NOC4CCCC4)c4csc(N)n4)[C@H]3SC2)c1
• InChI: InChI=1S/C28H29N7O6S2/c1-34-10-4-5-14(11-34)19(16-8-9-30-23(16)36)17-12-42-26-21(25(38)35(26)22(17)27(39)40)32-24(37)20(18-13-43-28(29)31-18)33-41-15-6-2-3-7-15/h4-5,10-11,13,15,21,26H,2-3,6-9,12H2,1H3,(H4-,29,30,31,32,36,37,39,40)/t21-,26-/m1/s1
• InChIKey: QLJXDPINMBKWJY-QFQXNSOFSA-N
• XLogP: -0.41
• TPSA: 183.02 Ų
• H-Bond Donors: 3
• 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	-0.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(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-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(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 173319360) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(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-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(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-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(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(C(=C2CCNC2=O)C2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)C(=NOC4CCCC4)c4csc(N)n4)[C@H]3SC2)c1.

What is the InChIKey of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(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 QLJXDPINMBKWJY-QFQXNSOFSA-N. The full InChI is InChI=1S/C28H29N7O6S2/c1-34-10-4-5-14(11-34)19(16-8-9-30-23(16)36)17-12-42-26-21(25(38)35(26)22(17)27(39)40)32-24(37)20(18-13-43-28(29)31-18)33-41-15-6-2-3-7-15/h4-5,10-11,13,15,21,26H,2-3,6-9,12H2,1H3,(H4-,29,30,31,32,36,37,39,40)/t21-,26-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(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-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(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 -0.41, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(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 173319360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).