3-[[4-[[(3S)-3-amino-4-hydroxybutyl]amino]pyridin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H32N9O8S2+ — CID 58970251

About 3-[[4-[[(3S)-3-amino-4-hydroxybutyl]amino]pyridin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[[4-[[(3S)-3-amino-4-hydroxybutyl]amino]pyridin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 58970251) has the molecular formula C25H32N9O8S2+ and a molecular weight of 650.72 g/mol. Its IUPAC name is 3-[[4-[[(3S)-3-amino-4-hydroxybutyl]amino]pyridin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[[(3S)-3-amino-4-hydroxybutyl]amino]pyridin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 58970251
• Molecular Formula: C25H32N9O8S2+
• Molecular Weight: 650.72 g/mol
• Exact Mass: 650.18
• IUPAC Name: 3-[[4-[[(3S)-3-amino-4-hydroxybutyl]amino]pyridin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccc(NCC[C@H](N)CO)cc3)CSC12)c1nsc(N)n1)C(=O)O
• InChI: InChI=1S/C25H31N9O8S2/c1-25(2,23(40)41)42-31-15(18-30-24(27)44-32-18)19(36)29-16-20(37)34-17(22(38)39)12(11-43-21(16)34)9-33-7-4-14(5-8-33)28-6-3-13(26)10-35/h4-5,7-8,13,16,21,35H,3,6,9-11,26H2,1-2H3,(H5,27,29,30,32,36,38,39,40,41)/p+1/b31-15-/t13-,16?,21?/m0/s1
• InChIKey: QNPJCUNVXZXXBP-YFDQTLQCSA-O
• XLogP: -1.45
• TPSA: 259.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.72
LogP ≤ 5	-1.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(3S)-3-amino-4-hydroxybutyl]amino]pyridin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-[[4-[[(3S)-3-amino-4-hydroxybutyl]amino]pyridin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 58970251) is 3-[[4-[[(3S)-3-amino-4-hydroxybutyl]amino]pyridin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for 3-[[4-[[(3S)-3-amino-4-hydroxybutyl]amino]pyridin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccc(NCC[C@H](N)CO)cc3)CSC12)c1nsc(N)n1)C(=O)O.

What is the InChIKey of 3-[[4-[[(3S)-3-amino-4-hydroxybutyl]amino]pyridin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is QNPJCUNVXZXXBP-YFDQTLQCSA-O. The full InChI is InChI=1S/C25H31N9O8S2/c1-25(2,23(40)41)42-31-15(18-30-24(27)44-32-18)19(36)29-16-20(37)34-17(22(38)39)12(11-43-21(16)34)9-33-7-4-14(5-8-33)28-6-3-13(26)10-35/h4-5,7-8,13,16,21,35H,3,6,9-11,26H2,1-2H3,(H5,27,29,30,32,36,38,39,40,41)/p+1/b31-15-/t13-,16?,21?/m0/s1.

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

3-[[4-[[(3S)-3-amino-4-hydroxybutyl]amino]pyridin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 650.72 g/mol, XLogP of -1.45, 14 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[(3S)-3-amino-4-hydroxybutyl]amino]pyridin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 58970251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).