(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[2-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H31N9O8S2 — CID 172931109

About (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[2-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[2-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 172931109) has the molecular formula C25H31N9O8S2 and a molecular weight of 649.71 g/mol. Its IUPAC name is (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[2-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[2-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 172931109
• Molecular Formula: C25H31N9O8S2
• Molecular Weight: 649.71 g/mol
• Exact Mass: 649.17
• IUPAC Name: (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[2-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCCNC(=O)Nc1cn(CC2=C(C(=O)[O-])N3C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c4nsc(N)n4)[C@H]3SC2)[n+](C)c1
• InChI: InChI=1S/C25H31N9O8S2/c1-5-6-27-24(41)28-13-9-32(4)33(10-13)8-12-11-43-20-14(19(36)34(20)17(12)21(37)38)7-15(35)16(18-29-23(26)44-31-18)30-42-25(2,3)22(39)40/h9-10,14,20H,5-8,11H2,1-4H3,(H5-,26,27,28,29,31,37,38,39,40,41)/b30-16+/t14-,20-/m1/s1
• InChIKey: ILGUOOJUKMUONR-GFZBGTKCSA-N
• XLogP: -0.94
• TPSA: 238.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.71
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[2-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[2-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 172931109) is (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[2-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[2-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[2-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCCNC(=O)Nc1cn(CC2=C(C(=O)[O-])N3C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c4nsc(N)n4)[C@H]3SC2)[n+](C)c1.

What is the InChIKey of (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[2-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ILGUOOJUKMUONR-GFZBGTKCSA-N. The full InChI is InChI=1S/C25H31N9O8S2/c1-5-6-27-24(41)28-13-9-32(4)33(10-13)8-12-11-43-20-14(19(36)34(20)17(12)21(37)38)7-15(35)16(18-29-23(26)44-31-18)30-42-25(2,3)22(39)40/h9-10,14,20H,5-8,11H2,1-4H3,(H5-,26,27,28,29,31,37,38,39,40,41)/b30-16+/t14-,20-/m1/s1.

What are the key properties of (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[2-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[2-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 649.71 g/mol, XLogP of -0.94, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[2-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 172931109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).