(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[6,8-di(propan-2-yl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C27H31N7O5S2 — CID 87236841

About (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[6,8-di(propan-2-yl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[6,8-di(propan-2-yl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 87236841) has the molecular formula C27H31N7O5S2 and a molecular weight of 597.72 g/mol. Its IUPAC name is (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[6,8-di(propan-2-yl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[6,8-di(propan-2-yl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 87236841
• Molecular Formula: C27H31N7O5S2
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.18
• IUPAC Name: (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[6,8-di(propan-2-yl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4c(C(C)C)cc(C(C)C)c4c3)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C27H31N7O5S2/c1-13(2)16-8-18(14(3)4)33-7-6-32(10-19(16)33)9-15-11-40-25-21(24(36)34(25)22(15)26(37)38)30-23(35)20(31-39-5)17-12-41-27(28)29-17/h6-8,10,12-14,21,25H,9,11H2,1-5H3,(H3-,28,29,30,35,37,38)/b31-20-/t21-,25+/m1/s1
• InChIKey: AMMASWRGFAFCQN-YWLIBEKFSA-N
• XLogP: 0.97
• TPSA: 158.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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 (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[6,8-di(propan-2-yl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[6,8-di(propan-2-yl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 87236841) is (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[6,8-di(propan-2-yl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[6,8-di(propan-2-yl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[6,8-di(propan-2-yl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4c(C(C)C)cc(C(C)C)c4c3)CS[C@@H]12)c1csc(N)n1.

What is the InChIKey of (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[6,8-di(propan-2-yl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is AMMASWRGFAFCQN-YWLIBEKFSA-N. The full InChI is InChI=1S/C27H31N7O5S2/c1-13(2)16-8-18(14(3)4)33-7-6-32(10-19(16)33)9-15-11-40-25-21(24(36)34(25)22(15)26(37)38)30-23(35)20(31-39-5)17-12-41-27(28)29-17/h6-8,10,12-14,21,25H,9,11H2,1-5H3,(H3-,28,29,30,35,37,38)/b31-20-/t21-,25+/m1/s1.

What are the key properties of (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[6,8-di(propan-2-yl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[6,8-di(propan-2-yl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 597.72 g/mol, XLogP of 0.97, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[6,8-di(propan-2-yl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 87236841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).