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

C27H26N9O6S2+ — CID 129230002

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

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 129230002) has the molecular formula C27H26N9O6S2+ and a molecular weight of 636.70 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 129230002
• Molecular Formula: C27H26N9O6S2+
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.14
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: [H]/N=C(\N)c1coc(Cn2ccc3c[n+](CC4=C(C(=O)O)N5C(=O)[C@@H](NC(=O)/C(=N\OC)c6csc(N)n6)[C@H]5SC4)ccc32)c1
• InChI: InChI=1S/C27H25N9O6S2/c1-41-33-19(17-12-44-27(30)31-17)23(37)32-20-24(38)36-21(26(39)40)15(11-43-25(20)36)8-34-4-3-18-13(7-34)2-5-35(18)9-16-6-14(10-42-16)22(28)29/h2-7,10,12,20,25H,8-9,11H2,1H3,(H6-,28,29,30,31,32,37,39,40)/p+1/b33-19-/t20-,25-/m1/s1
• InChIKey: VUHUICFBANMKHD-VPUAXKHMSA-O
• XLogP: 0.68
• TPSA: 219.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.70
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 129230002) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is [H]/N=C(\N)c1coc(Cn2ccc3c[n+](CC4=C(C(=O)O)N5C(=O)[C@@H](NC(=O)/C(=N\OC)c6csc(N)n6)[C@H]5SC4)ccc32)c1.

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

The InChIKey is VUHUICFBANMKHD-VPUAXKHMSA-O. The full InChI is InChI=1S/C27H25N9O6S2/c1-41-33-19(17-12-44-27(30)31-17)23(37)32-20-24(38)36-21(26(39)40)15(11-43-25(20)36)8-34-4-3-18-13(7-34)2-5-35(18)9-16-6-14(10-42-16)22(28)29/h2-7,10,12,20,25H,8-9,11H2,1H3,(H6-,28,29,30,31,32,37,39,40)/p+1/b33-19-/t20-,25-/m1/s1.

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

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 636.70 g/mol, XLogP of 0.68, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 129230002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).