bis((6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-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);oxido sulfite

C48H64N22O20S5 — CID 172917428

About bis((6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-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);oxido sulfite

bis((6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-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);oxido sulfite (PubChem CID 172917428) has the molecular formula C48H64N22O20S5 and a molecular weight of 1429.51 g/mol. Its IUPAC name is bis((6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-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);oxido sulfite.

Molecular Properties

• Compound Name: bis((6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-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);oxido sulfite
• PubChem CID: 172917428
• Molecular Formula: C48H64N22O20S5
• Molecular Weight: 1429.51 g/mol
• Exact Mass: 1428.33
• IUPAC Name: bis((6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-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);oxido sulfite
• SMILES: Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c3nsc(N)n3)[C@H]2SC1.Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c3nsc(N)n3)[C@H]2SC1.O=S([O-])O[O-]
• InChI: InChI=1S/2C24H31N11O8S2.H2O4S/c2*1-24(2,21(40)41)43-31-14(17-30-22(27)45-32-17)13(36)6-11-18(37)35-15(20(38)39)10(9-44-19(11)35)7-34-8-12(16(26)33(34)3)29-23(42)28-5-4-25;1-4-5(2)3/h2*8,11,19,26H,4-7,9,25H2,1-3H3,(H6,27,28,29,30,32,38,39,40,41,42);1H,(H,2,3)/b2*31-14+;/t2*11-,19-;/m11./s1
• InChIKey: MCHHCJGVLGERMW-TWQURPDBSA-N
• XLogP: -4.88
• TPSA: 647.12 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 34
• Rotatable Bonds: 27
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1429.51
LogP ≤ 5	-4.88
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	34

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': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-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);oxido sulfite?

The IUPAC name of bis((6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-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);oxido sulfite (CID 172917428) is bis((6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-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);oxido sulfite.

What is the SMILES notation for bis((6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-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);oxido sulfite?

The canonical SMILES for bis((6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-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);oxido sulfite is Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c3nsc(N)n3)[C@H]2SC1.Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c3nsc(N)n3)[C@H]2SC1.O=S([O-])O[O-].

What is the InChIKey of bis((6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-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);oxido sulfite?

The InChIKey is MCHHCJGVLGERMW-TWQURPDBSA-N. The full InChI is InChI=1S/2C24H31N11O8S2.H2O4S/c2*1-24(2,21(40)41)43-31-14(17-30-22(27)45-32-17)13(36)6-11-18(37)35-15(20(38)39)10(9-44-19(11)35)7-34-8-12(16(26)33(34)3)29-23(42)28-5-4-25;1-4-5(2)3/h2*8,11,19,26H,4-7,9,25H2,1-3H3,(H6,27,28,29,30,32,38,39,40,41,42);1H,(H,2,3)/b2*31-14+;/t2*11-,19-;/m11./s1.

What are the key properties of bis((6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-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);oxido sulfite?

bis((6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-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);oxido sulfite has a molecular weight of 1429.51 g/mol, XLogP of -4.88, 27 rotatable bonds, 14 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for bis((6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-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);oxido sulfite is sourced from PubChem (CID 172917428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).