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

C27H26N9O5S3+ — CID 172930105

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

(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172930105) has the molecular formula C27H26N9O5S3+ and a molecular weight of 652.76 g/mol. Its IUPAC name is (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172930105
• Molecular Formula: C27H26N9O5S3+
• Molecular Weight: 652.76 g/mol
• Exact Mass: 652.12
• IUPAC Name: (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: [H]/N=C(\N)c1csc(Cn2ccc3cc[n+](CC4=C(C(=O)O)N5C(=O)[C@@H](CC(=O)/C(=N\OC)c6csc(N)n6)[C@H]5SC4)cc32)n1
• InChI: InChI=1S/C27H25N9O5S3/c1-41-33-21(16-11-44-27(30)32-16)19(37)6-15-24(38)36-22(26(39)40)14(10-43-25(15)36)7-34-4-2-13-3-5-35(18(13)8-34)9-20-31-17(12-42-20)23(28)29/h2-5,8,11-12,15,25H,6-7,9-10H2,1H3,(H5-,28,29,30,32,39,40)/p+1/b33-21-/t15-,25-/m1/s1
• InChIKey: XRAKGXJOUXGIEB-NMHBDUATSA-O
• XLogP: 1.64
• TPSA: 206.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.76
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172930105) is (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is [H]/N=C(\N)c1csc(Cn2ccc3cc[n+](CC4=C(C(=O)O)N5C(=O)[C@@H](CC(=O)/C(=N\OC)c6csc(N)n6)[C@H]5SC4)cc32)n1.

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

The InChIKey is XRAKGXJOUXGIEB-NMHBDUATSA-O. The full InChI is InChI=1S/C27H25N9O5S3/c1-41-33-21(16-11-44-27(30)32-16)19(37)6-15-24(38)36-22(26(39)40)14(10-43-25(15)36)7-34-4-2-13-3-5-35(18(13)8-34)9-20-31-17(12-42-20)23(28)29/h2-5,8,11-12,15,25H,6-7,9-10H2,1H3,(H5-,28,29,30,32,39,40)/p+1/b33-21-/t15-,25-/m1/s1.

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

(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 652.76 g/mol, XLogP of 1.64, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172930105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).