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

C25H33N10O8S2+ — CID 172916545

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

(6R,7R)-3-[[5-amino-1-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-2-yl]methyl]-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172916545) has the molecular formula C25H33N10O8S2+ and a molecular weight of 665.73 g/mol. Its IUPAC name is (6R,7R)-3-[[5-amino-1-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-2-yl]methyl]-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[[5-amino-1-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-2-yl]methyl]-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172916545
• Molecular Formula: C25H33N10O8S2+
• Molecular Weight: 665.73 g/mol
• Exact Mass: 665.19
• IUPAC Name: (6R,7R)-3-[[5-amino-1-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-2-yl]methyl]-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCCNC(=O)Nc1c[n+](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)c1N
• InChI: InChI=1S/C25H32N10O8S2/c1-5-6-28-24(42)29-13-9-34(33(4)17(13)26)8-11-10-44-20-12(19(37)35(20)16(11)21(38)39)7-14(36)15(18-30-23(27)45-32-18)31-43-25(2,3)22(40)41/h9,12,20,26H,5-8,10H2,1-4H3,(H6,27,28,29,30,32,38,39,40,41,42)/p+1/b31-15+/t12-,20-/m1/s1
• InChIKey: ZGBABEABNFUALC-SFECPBFDSA-O
• XLogP: -0.03
• TPSA: 261.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.73
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	6
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)-3-[[5-amino-1-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-2-yl]methyl]-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[[5-amino-1-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-2-yl]methyl]-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172916545) is (6R,7R)-3-[[5-amino-1-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-2-yl]methyl]-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-3-[[5-amino-1-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-2-yl]methyl]-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCNC(=O)Nc1c[n+](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)c1N.

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

The InChIKey is ZGBABEABNFUALC-SFECPBFDSA-O. The full InChI is InChI=1S/C25H32N10O8S2/c1-5-6-28-24(42)29-13-9-34(33(4)17(13)26)8-11-10-44-20-12(19(37)35(20)16(11)21(38)39)7-14(36)15(18-30-23(27)45-32-18)31-43-25(2,3)22(40)41/h9,12,20,26H,5-8,10H2,1-4H3,(H6,27,28,29,30,32,38,39,40,41,42)/p+1/b31-15+/t12-,20-/m1/s1.

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

(6R,7R)-3-[[5-amino-1-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-2-yl]methyl]-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 665.73 g/mol, XLogP of -0.03, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[5-amino-1-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-2-yl]methyl]-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172916545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).