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

C24H26N8O5S3 — CID 87236691

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

(6S,7R)-3-[[6-(2-aminoethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 87236691) has the molecular formula C24H26N8O5S3 and a molecular weight of 602.72 g/mol. Its IUPAC name is (6S,7R)-3-[[6-(2-aminoethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6S,7R)-3-[[6-(2-aminoethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 87236691
• Molecular Formula: C24H26N8O5S3
• Molecular Weight: 602.72 g/mol
• Exact Mass: 602.12
• IUPAC Name: (6S,7R)-3-[[6-(2-aminoethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4c(SCCN)ccc4c3)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C24H26N8O5S3/c1-2-37-29-17(15-12-40-24(26)27-15)20(33)28-18-21(34)32-19(23(35)36)13(11-39-22(18)32)9-30-6-7-31-14(10-30)3-4-16(31)38-8-5-25/h3-4,6-7,10,12,18,22H,2,5,8-9,11,25H2,1H3,(H3-,26,27,28,33,35,36)/b29-17-/t18-,22+/m1/s1
• InChIKey: XAUNICDDTHTWEM-AAMLVXRUSA-N
• XLogP: -0.84
• TPSA: 184.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.72
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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)-3-[[6-(2-aminoethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6S,7R)-3-[[6-(2-aminoethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 87236691) is (6S,7R)-3-[[6-(2-aminoethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (6S,7R)-3-[[6-(2-aminoethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4c(SCCN)ccc4c3)CS[C@@H]12)c1csc(N)n1.

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

The InChIKey is XAUNICDDTHTWEM-AAMLVXRUSA-N. The full InChI is InChI=1S/C24H26N8O5S3/c1-2-37-29-17(15-12-40-24(26)27-15)20(33)28-18-21(34)32-19(23(35)36)13(11-39-22(18)32)9-30-6-7-31-14(10-30)3-4-16(31)38-8-5-25/h3-4,6-7,10,12,18,22H,2,5,8-9,11,25H2,1H3,(H3-,26,27,28,33,35,36)/b29-17-/t18-,22+/m1/s1.

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

(6S,7R)-3-[[6-(2-aminoethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 602.72 g/mol, XLogP of -0.84, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-[[6-(2-aminoethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 87236691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).