(6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(prop-2-enoxyamino)acetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C26H31N9O8S2 — CID 88625457

About (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(prop-2-enoxyamino)acetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(prop-2-enoxyamino)acetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88625457) has the molecular formula C26H31N9O8S2 and a molecular weight of 661.72 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(prop-2-enoxyamino)acetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(prop-2-enoxyamino)acetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88625457
• Molecular Formula: C26H31N9O8S2
• Molecular Weight: 661.72 g/mol
• Exact Mass: 661.17
• IUPAC Name: (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(prop-2-enoxyamino)acetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C=CCONC(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCN(C(=O)c4cc(=O)c(O)c[nH]4)CC3)CS[C@@H]12)c1nsc(N)n1
• InChI: InChI=1S/C26H31N9O8S2/c1-3-8-43-31-17(20-30-26(27)45-32-20)21(38)29-18-23(40)34-19(25(41)42)13(12-44-24(18)34)11-35(2)6-4-33(5-7-35)22(39)14-9-15(36)16(37)10-28-14/h3,9-10,17-18,24,31H,1,4-8,11-12H2,2H3,(H5-,27,28,29,30,32,36,37,38,39,41,42)/t17?,18-,24+/m1/s1
• InChIKey: HCFHTSCXJFSEBA-XLIAUAORSA-N
• XLogP: -2.73
• TPSA: 236.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.72
LogP ≤ 5	-2.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(prop-2-enoxyamino)acetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(prop-2-enoxyamino)acetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88625457) is (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(prop-2-enoxyamino)acetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(prop-2-enoxyamino)acetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(prop-2-enoxyamino)acetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CCONC(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCN(C(=O)c4cc(=O)c(O)c[nH]4)CC3)CS[C@@H]12)c1nsc(N)n1.

What is the InChIKey of (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(prop-2-enoxyamino)acetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is HCFHTSCXJFSEBA-XLIAUAORSA-N. The full InChI is InChI=1S/C26H31N9O8S2/c1-3-8-43-31-17(20-30-26(27)45-32-20)21(38)29-18-23(40)34-19(25(41)42)13(12-44-24(18)34)11-35(2)6-4-33(5-7-35)22(39)14-9-15(36)16(37)10-28-14/h3,9-10,17-18,24,31H,1,4-8,11-12H2,2H3,(H5-,27,28,29,30,32,36,37,38,39,41,42)/t17?,18-,24+/m1/s1.

What are the key properties of (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(prop-2-enoxyamino)acetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(prop-2-enoxyamino)acetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 661.72 g/mol, XLogP of -2.73, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(prop-2-enoxyamino)acetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88625457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).