(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (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

C25H26N8O9S2 — CID 90743077

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (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

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (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 90743077) has the molecular formula C25H26N8O9S2 and a molecular weight of 646.66 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (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: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (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: 90743077
• Molecular Formula: C25H26N8O9S2
• Molecular Weight: 646.66 g/mol
• Exact Mass: 646.13
• IUPAC Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (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: Cc1oc(=O)oc1COC(=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
• InChI: InChI=1S/C25H26N8O9S2/c1-10-14(42-25(38)41-10)8-40-23(37)17-12(6-11-3-5-32(20(11)35)13-2-4-27-7-13)9-43-22-16(21(36)33(17)22)28-19(34)15(30-39)18-29-24(26)44-31-18/h6,13,15-16,22,27H,2-5,7-9H2,1H3,(H,28,34)(H2,26,29,31)/t13-,15?,16-,22-/m1/s1
• InChIKey: CYBFYFCPRGXGDX-QBMARVNWSA-N
• XLogP: -0.30
• TPSA: 232.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.66
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (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 (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (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 90743077) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (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 (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (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 (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (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 Cc1oc(=O)oc1COC(=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.

What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (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 CYBFYFCPRGXGDX-QBMARVNWSA-N. The full InChI is InChI=1S/C25H26N8O9S2/c1-10-14(42-25(38)41-10)8-40-23(37)17-12(6-11-3-5-32(20(11)35)13-2-4-27-7-13)9-43-22-16(21(36)33(17)22)28-19(34)15(30-39)18-29-24(26)44-31-18/h6,13,15-16,22,27H,2-5,7-9H2,1H3,(H,28,34)(H2,26,29,31)/t13-,15?,16-,22-/m1/s1.

What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (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?

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (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 646.66 g/mol, XLogP of -0.30, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (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 90743077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).