(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylphenyl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C28H26N10O5S2 — CID 129204563

About (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylphenyl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylphenyl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 129204563) has the molecular formula C28H26N10O5S2 and a molecular weight of 646.72 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylphenyl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylphenyl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 129204563
• Molecular Formula: C28H26N10O5S2
• Molecular Weight: 646.72 g/mol
• Exact Mass: 646.15
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylphenyl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: [H]/N=C(\N)c1ccc(Cn2ccc3cc[n+](CC4=C(C(=O)[O-])N5C(=O)[C@@H](NC(=O)/C(=N\OC)c6nsc(N)n6)[C@H]5SC4)cc32)cc1
• InChI: InChI=1S/C28H26N10O5S2/c1-43-34-19(23-33-28(31)45-35-23)24(39)32-20-25(40)38-21(27(41)42)17(13-44-26(20)38)11-36-8-6-15-7-9-37(18(15)12-36)10-14-2-4-16(5-3-14)22(29)30/h2-9,12,20,26H,10-11,13H2,1H3,(H6-,29,30,31,32,33,35,39,41,42)/b34-19-/t20-,26-/m1/s1
• InChIKey: GSKGHHLEWZXBCT-WZTOAJEGSA-N
• XLogP: -0.85
• TPSA: 221.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.72
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylphenyl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylphenyl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 129204563) is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylphenyl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]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-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylphenyl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylphenyl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is [H]/N=C(\N)c1ccc(Cn2ccc3cc[n+](CC4=C(C(=O)[O-])N5C(=O)[C@@H](NC(=O)/C(=N\OC)c6nsc(N)n6)[C@H]5SC4)cc32)cc1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylphenyl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is GSKGHHLEWZXBCT-WZTOAJEGSA-N. The full InChI is InChI=1S/C28H26N10O5S2/c1-43-34-19(23-33-28(31)45-35-23)24(39)32-20-25(40)38-21(27(41)42)17(13-44-26(20)38)11-36-8-6-15-7-9-37(18(15)12-36)10-14-2-4-16(5-3-14)22(29)30/h2-9,12,20,26H,10-11,13H2,1H3,(H6-,29,30,31,32,33,35,39,41,42)/b34-19-/t20-,26-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylphenyl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylphenyl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 646.72 g/mol, XLogP of -0.85, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylphenyl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 129204563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).