(1-acetyloxy-2-oxopropyl) (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-8-oxo-3-[[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H28N8O9S2 — CID 91101173

About (1-acetyloxy-2-oxopropyl) (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-8-oxo-3-[[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(1-acetyloxy-2-oxopropyl) (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-8-oxo-3-[[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 91101173) has the molecular formula C25H28N8O9S2 and a molecular weight of 648.68 g/mol. Its IUPAC name is (1-acetyloxy-2-oxopropyl) (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-8-oxo-3-[[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (1-acetyloxy-2-oxopropyl) (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-8-oxo-3-[[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 91101173
• Molecular Formula: C25H28N8O9S2
• Molecular Weight: 648.68 g/mol
• Exact Mass: 648.14
• IUPAC Name: (1-acetyloxy-2-oxopropyl) (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-8-oxo-3-[[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OC(OC(=O)C1=C(C=C2CCN([C@@H]3CCNC3)C2=O)CS[C@@H]2[C@H](NC(=O)C(N=O)c3nsc(N)n3)C(=O)N12)C(C)=O
• InChI: InChI=1S/C25H28N8O9S2/c1-10(34)24(41-11(2)35)42-23(39)17-13(7-12-4-6-32(20(12)37)14-3-5-27-8-14)9-43-22-16(21(38)33(17)22)28-19(36)15(30-40)18-29-25(26)44-31-18/h7,14-16,22,24,27H,3-6,8-9H2,1-2H3,(H,28,36)(H2,26,29,31)/t14-,15?,16-,22-,24?/m1/s1
• InChIKey: CRMHPGCFSHVZIX-FZKCTCTDSA-N
• XLogP: -0.88
• TPSA: 232.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.68
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-2-oxopropyl) (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-8-oxo-3-[[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (1-acetyloxy-2-oxopropyl) (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-8-oxo-3-[[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 91101173) is (1-acetyloxy-2-oxopropyl) (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-8-oxo-3-[[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (1-acetyloxy-2-oxopropyl) (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-8-oxo-3-[[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (1-acetyloxy-2-oxopropyl) (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-8-oxo-3-[[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OC(OC(=O)C1=C(C=C2CCN([C@@H]3CCNC3)C2=O)CS[C@@H]2[C@H](NC(=O)C(N=O)c3nsc(N)n3)C(=O)N12)C(C)=O.

What is the InChIKey of (1-acetyloxy-2-oxopropyl) (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-8-oxo-3-[[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is CRMHPGCFSHVZIX-FZKCTCTDSA-N. The full InChI is InChI=1S/C25H28N8O9S2/c1-10(34)24(41-11(2)35)42-23(39)17-13(7-12-4-6-32(20(12)37)14-3-5-27-8-14)9-43-22-16(21(38)33(17)22)28-19(36)15(30-40)18-29-25(26)44-31-18/h7,14-16,22,24,27H,3-6,8-9H2,1-2H3,(H,28,36)(H2,26,29,31)/t14-,15?,16-,22-,24?/m1/s1.

What are the key properties of (1-acetyloxy-2-oxopropyl) (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-8-oxo-3-[[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(1-acetyloxy-2-oxopropyl) (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-8-oxo-3-[[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 648.68 g/mol, XLogP of -0.88, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1-acetyloxy-2-oxopropyl) (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-8-oxo-3-[[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 91101173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).