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

C28H35N7O6S2 — CID 173232250

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

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173232250) has the molecular formula C28H35N7O6S2 and a molecular weight of 629.77 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173232250
• Molecular Formula: C28H35N7O6S2
• Molecular Weight: 629.77 g/mol
• Exact Mass: 629.21
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(C(=NOC2CCCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C(CC4CCNCC4)=C4CCNC4=O)CS[C@H]23)cs1
• InChI: InChI=1S/C28H35N7O6S2/c29-28-32-19(13-43-28)20(34-41-15-3-1-2-4-15)24(37)33-21-25(38)35-22(27(39)40)18(12-42-26(21)35)17(16-7-10-31-23(16)36)11-14-5-8-30-9-6-14/h13-15,21,26,30H,1-12H2,(H2,29,32)(H,31,36)(H,33,37)(H,39,40)/t21-,26-/m1/s1
• InChIKey: PMKZGIGBZSLFPU-QFQXNSOFSA-N
• XLogP: 1.33
• TPSA: 188.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.77
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	5
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'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173232250) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(C(=NOC2CCCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C(CC4CCNCC4)=C4CCNC4=O)CS[C@H]23)cs1.

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

The InChIKey is PMKZGIGBZSLFPU-QFQXNSOFSA-N. The full InChI is InChI=1S/C28H35N7O6S2/c29-28-32-19(13-43-28)20(34-41-15-3-1-2-4-15)24(37)33-21-25(38)35-22(27(39)40)18(12-42-26(21)35)17(16-7-10-31-23(16)36)11-14-5-8-30-9-6-14/h13-15,21,26,30H,1-12H2,(H2,29,32)(H,31,36)(H,33,37)(H,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]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 629.77 g/mol, XLogP of 1.33, 9 rotatable bonds, 5 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]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173232250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).