(7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C28H29N8O7S4+ — CID 25056707

About (7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 25056707) has the molecular formula C28H29N8O7S4+ and a molecular weight of 717.86 g/mol. Its IUPAC name is (7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 25056707
• Molecular Formula: C28H29N8O7S4+
• Molecular Weight: 717.86 g/mol
• Exact Mass: 717.10
• IUPAC Name: (7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C[n+]4cccc5c4CCC5)cs3)CSC12)c1nsc(N)n1)C(=O)O
• InChI: InChI=1S/C28H28N8O7S4/c1-28(2,25(41)42)43-33-17(20-32-26(29)47-34-20)21(37)31-18-22(38)36-19(24(39)40)14(10-44-23(18)36)11-45-27-30-15(12-46-27)9-35-8-4-6-13-5-3-7-16(13)35/h4,6,8,12,18,23H,3,5,7,9-11H2,1-2H3,(H4-,29,31,32,34,37,39,40,41,42)/p+1/b33-17-/t18-,23?/m1/s1
• InChIKey: NQFYCQVAYPQUCS-ZYDQUHQJSA-O
• XLogP: 1.52
• TPSA: 214.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.86
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	4
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 (7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 25056707) is (7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C[n+]4cccc5c4CCC5)cs3)CSC12)c1nsc(N)n1)C(=O)O.

What is the InChIKey of (7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NQFYCQVAYPQUCS-ZYDQUHQJSA-O. The full InChI is InChI=1S/C28H28N8O7S4/c1-28(2,25(41)42)43-33-17(20-32-26(29)47-34-20)21(37)31-18-22(38)36-19(24(39)40)14(10-44-23(18)36)11-45-27-30-15(12-46-27)9-35-8-4-6-13-5-3-7-16(13)35/h4,6,8,12,18,23H,3,5,7,9-11H2,1-2H3,(H4-,29,31,32,34,37,39,40,41,42)/p+1/b33-17-/t18-,23?/m1/s1.

What are the key properties of (7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 717.86 g/mol, XLogP of 1.52, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 25056707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).