(6R,7R)-7-[[2-(difluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C38H34F2N9O5S2+ — CID 139611384

About (6R,7R)-7-[[2-(difluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-(difluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139611384) has the molecular formula C38H34F2N9O5S2+ and a molecular weight of 798.88 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(difluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(difluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139611384
• Molecular Formula: C38H34F2N9O5S2+
• Molecular Weight: 798.88 g/mol
• Exact Mass: 798.21
• IUPAC Name: (6R,7R)-7-[[2-(difluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)C1=C(C[n+]2ccc3n2CCCN3)CS[C@@H]2[C@H](NC(=O)C(=NOC(F)F)c3nsc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C(=O)N12
• InChI: InChI=1S/C38H33F2N9O5S2/c39-36(40)54-45-28(31-43-37(56-46-31)44-38(24-11-4-1-5-12-24,25-13-6-2-7-14-25)26-15-8-3-9-16-26)32(50)42-29-33(51)49-30(35(52)53)23(22-55-34(29)49)21-47-20-17-27-41-18-10-19-48(27)47/h1-9,11-17,20,29,34,36H,10,18-19,21-22H2,(H3,42,43,44,46,50,52,53)/p+1/t29-,34-/m1/s1
• InChIKey: YENTVIPCZWUSQE-ANHUGMMASA-O
• XLogP: 4.23
• TPSA: 166.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.88
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(difluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-(difluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139611384) is (6R,7R)-7-[[2-(difluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[2-(difluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[2-(difluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(C[n+]2ccc3n2CCCN3)CS[C@@H]2[C@H](NC(=O)C(=NOC(F)F)c3nsc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C(=O)N12.

What is the InChIKey of (6R,7R)-7-[[2-(difluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YENTVIPCZWUSQE-ANHUGMMASA-O. The full InChI is InChI=1S/C38H33F2N9O5S2/c39-36(40)54-45-28(31-43-37(56-46-31)44-38(24-11-4-1-5-12-24,25-13-6-2-7-14-25)26-15-8-3-9-16-26)32(50)42-29-33(51)49-30(35(52)53)23(22-55-34(29)49)21-47-20-17-27-41-18-10-19-48(27)47/h1-9,11-17,20,29,34,36H,10,18-19,21-22H2,(H3,42,43,44,46,50,52,53)/p+1/t29-,34-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(difluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[2-(difluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 798.88 g/mol, XLogP of 4.23, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(difluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139611384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).