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

C32H29N10O5S3+ — CID 129204374

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-[(Z)-N'-(1,3-thiazol-2-yl)carbamimidoyl]phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-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]-8-oxo-3-[[1-[[4-[(Z)-N'-(1,3-thiazol-2-yl)carbamimidoyl]phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 129204374) has the molecular formula C32H29N10O5S3+ and a molecular weight of 729.85 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-[(Z)-N'-(1,3-thiazol-2-yl)carbamimidoyl]phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-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]-8-oxo-3-[[1-[[4-[(Z)-N'-(1,3-thiazol-2-yl)carbamimidoyl]phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 129204374
• Molecular Formula: C32H29N10O5S3+
• Molecular Weight: 729.85 g/mol
• Exact Mass: 729.15
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-[(Z)-N'-(1,3-thiazol-2-yl)carbamimidoyl]phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3ccn4Cc3ccc(/C(N)=N/c4nccs4)cc3)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C32H28N10O5S3/c1-47-39-23(20-16-50-31(34)36-20)27(43)37-24-28(44)42-25(30(45)46)19(15-49-29(24)42)14-40-10-2-3-21-22(40)8-11-41(21)13-17-4-6-18(7-5-17)26(33)38-32-35-9-12-48-32/h2-12,16,24,29H,13-15H2,1H3,(H5-,33,34,35,36,37,38,43,45,46)/p+1/b39-23-/t24-,29-/m1/s1
• InChIKey: AWNSXTCHOPZFGG-MJZMRZDISA-O
• XLogP: 2.30
• TPSA: 207.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.85
LogP ≤ 5	2.30
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-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-[(Z)-N'-(1,3-thiazol-2-yl)carbamimidoyl]phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-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]-8-oxo-3-[[1-[[4-[(Z)-N'-(1,3-thiazol-2-yl)carbamimidoyl]phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 129204374) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-[(Z)-N'-(1,3-thiazol-2-yl)carbamimidoyl]phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-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]-8-oxo-3-[[1-[[4-[(Z)-N'-(1,3-thiazol-2-yl)carbamimidoyl]phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-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]-8-oxo-3-[[1-[[4-[(Z)-N'-(1,3-thiazol-2-yl)carbamimidoyl]phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3ccn4Cc3ccc(/C(N)=N/c4nccs4)cc3)CS[C@H]12)c1csc(N)n1.

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

The InChIKey is AWNSXTCHOPZFGG-MJZMRZDISA-O. The full InChI is InChI=1S/C32H28N10O5S3/c1-47-39-23(20-16-50-31(34)36-20)27(43)37-24-28(44)42-25(30(45)46)19(15-49-29(24)42)14-40-10-2-3-21-22(40)8-11-41(21)13-17-4-6-18(7-5-17)26(33)38-32-35-9-12-48-32/h2-12,16,24,29H,13-15H2,1H3,(H5-,33,34,35,36,37,38,43,45,46)/p+1/b39-23-/t24-,29-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-[(Z)-N'-(1,3-thiazol-2-yl)carbamimidoyl]phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-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]-8-oxo-3-[[1-[[4-[(Z)-N'-(1,3-thiazol-2-yl)carbamimidoyl]phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 729.85 g/mol, XLogP of 2.30, 11 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-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-[(Z)-N'-(1,3-thiazol-2-yl)carbamimidoyl]phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 129204374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).