(6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[3-[carbamimidoyl-[2-(diaminomethylideneamino)ethyl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydron;sulfate

C26H37N15O11S3 — CID 173124510

About (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[3-[carbamimidoyl-[2-(diaminomethylideneamino)ethyl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydron;sulfate

(6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[3-[carbamimidoyl-[2-(diaminomethylideneamino)ethyl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydron;sulfate (PubChem CID 173124510) has the molecular formula C26H37N15O11S3 and a molecular weight of 831.88 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[3-[carbamimidoyl-[2-(diaminomethylideneamino)ethyl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydron;sulfate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[3-[carbamimidoyl-[2-(diaminomethylideneamino)ethyl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydron;sulfate
• PubChem CID: 173124510
• Molecular Formula: C26H37N15O11S3
• Molecular Weight: 831.88 g/mol
• Exact Mass: 831.20
• IUPAC Name: (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[3-[carbamimidoyl-[2-(diaminomethylideneamino)ethyl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydron;sulfate
• SMILES: O=S(=O)([O-])[O-].[H+].[H]/N=C(\N)N(CCN=C(N)N)c1c[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOC(C)(C)C(=O)O)c4nsc(N)n4)[C@H]3SC2)n2c1NCCC2
• InChI: InChI=1S/C26H35N15O7S2.H2O4S/c1-26(2,22(46)47)48-36-13(16-35-25(31)50-37-16)18(42)34-14-19(43)41-15(21(44)45)11(10-49-20(14)41)8-38-9-12(17-32-4-3-6-40(17)38)39(24(29)30)7-5-33-23(27)28;1-5(2,3)4/h9,14,20H,3-8,10H2,1-2H3,(H12,27,28,29,30,31,33,34,35,37,42,44,45,46,47);(H2,1,2,3,4)/t14-,20-;/m1./s1
• InChIKey: YPQAAEFSOCPVRS-DXPOFMJKSA-N
• XLogP: -4.20
• TPSA: 416.01 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.88
LogP ≤ 5	-4.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[3-[carbamimidoyl-[2-(diaminomethylideneamino)ethyl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydron;sulfate?

The IUPAC name of (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[3-[carbamimidoyl-[2-(diaminomethylideneamino)ethyl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydron;sulfate (CID 173124510) is (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[3-[carbamimidoyl-[2-(diaminomethylideneamino)ethyl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydron;sulfate.

What is the SMILES notation for (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[3-[carbamimidoyl-[2-(diaminomethylideneamino)ethyl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydron;sulfate?

The canonical SMILES for (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[3-[carbamimidoyl-[2-(diaminomethylideneamino)ethyl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydron;sulfate is O=S(=O)([O-])[O-].[H+].[H]/N=C(\N)N(CCN=C(N)N)c1c[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOC(C)(C)C(=O)O)c4nsc(N)n4)[C@H]3SC2)n2c1NCCC2.

What is the InChIKey of (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[3-[carbamimidoyl-[2-(diaminomethylideneamino)ethyl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydron;sulfate?

The InChIKey is YPQAAEFSOCPVRS-DXPOFMJKSA-N. The full InChI is InChI=1S/C26H35N15O7S2.H2O4S/c1-26(2,22(46)47)48-36-13(16-35-25(31)50-37-16)18(42)34-14-19(43)41-15(21(44)45)11(10-49-20(14)41)8-38-9-12(17-32-4-3-6-40(17)38)39(24(29)30)7-5-33-23(27)28;1-5(2,3)4/h9,14,20H,3-8,10H2,1-2H3,(H12,27,28,29,30,31,33,34,35,37,42,44,45,46,47);(H2,1,2,3,4)/t14-,20-;/m1./s1.

What are the key properties of (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[3-[carbamimidoyl-[2-(diaminomethylideneamino)ethyl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydron;sulfate?

(6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[3-[carbamimidoyl-[2-(diaminomethylideneamino)ethyl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydron;sulfate has a molecular weight of 831.88 g/mol, XLogP of -4.20, 13 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[3-[carbamimidoyl-[2-(diaminomethylideneamino)ethyl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydron;sulfate is sourced from PubChem (CID 173124510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).