(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C29H29N10O7S3+ — CID 129204170

About (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 129204170) has the molecular formula C29H29N10O7S3+ and a molecular weight of 725.82 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolo[3,2-b]pyridin-4-ium-4-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-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 129204170
• Molecular Formula: C29H29N10O7S3+
• Molecular Weight: 725.82 g/mol
• Exact Mass: 725.14
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: [H]/N=C(\N)c1csc(Cn2ccc3c2ccc[n+]3CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4nsc(N)n4)[C@H]3SC2)c1
• InChI: InChI=1S/C29H28N10O7S3/c1-29(2,27(44)45)46-35-18(22-34-28(32)49-36-22)23(40)33-19-24(41)39-20(26(42)43)14(12-48-25(19)39)9-37-6-3-4-16-17(37)5-7-38(16)10-15-8-13(11-47-15)21(30)31/h3-8,11,19,25H,9-10,12H2,1-2H3,(H7-,30,31,32,33,34,36,40,42,43,44,45)/p+1/b35-18-/t19-,25-/m1/s1
• InChIKey: XHPSNGRMVVKWRV-DIELAWAQSA-O
• XLogP: 0.78
• TPSA: 256.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.82
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolo[3,2-b]pyridin-4-ium-4-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-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 129204170) is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolo[3,2-b]pyridin-4-ium-4-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-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolo[3,2-b]pyridin-4-ium-4-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-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is [H]/N=C(\N)c1csc(Cn2ccc3c2ccc[n+]3CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4nsc(N)n4)[C@H]3SC2)c1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XHPSNGRMVVKWRV-DIELAWAQSA-O. The full InChI is InChI=1S/C29H28N10O7S3/c1-29(2,27(44)45)46-35-18(22-34-28(32)49-36-22)23(40)33-19-24(41)39-20(26(42)43)14(12-48-25(19)39)9-37-6-3-4-16-17(37)5-7-38(16)10-15-8-13(11-47-15)21(30)31/h3-8,11,19,25H,9-10,12H2,1-2H3,(H7-,30,31,32,33,34,36,40,42,43,44,45)/p+1/b35-18-/t19-,25-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 725.82 g/mol, XLogP of 0.78, 12 rotatable bonds, 6 hydrogen bond donors, and 14 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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 129204170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).