2-(2-methylpropoxycarbonyl)pent-2-enyl 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(1-methoxy-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C28H34N6O9S2 — CID 142681339

About 2-(2-methylpropoxycarbonyl)pent-2-enyl 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(1-methoxy-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2-(2-methylpropoxycarbonyl)pent-2-enyl 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(1-methoxy-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 142681339) has the molecular formula C28H34N6O9S2 and a molecular weight of 662.75 g/mol. Its IUPAC name is 2-(2-methylpropoxycarbonyl)pent-2-enyl 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(1-methoxy-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2-(2-methylpropoxycarbonyl)pent-2-enyl 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(1-methoxy-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 142681339
• Molecular Formula: C28H34N6O9S2
• Molecular Weight: 662.75 g/mol
• Exact Mass: 662.18
• IUPAC Name: 2-(2-methylpropoxycarbonyl)pent-2-enyl 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(1-methoxy-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCC=C(COC(=O)C1=C(C=C2CCN(OC)C2=O)CSC2C(NC(=O)C(=NO)c3csc(N)n3)C(=O)N12)C(=O)OCC(C)C
• InChI: InChI=1S/C28H34N6O9S2/c1-5-6-16(26(38)42-10-14(2)3)11-43-27(39)21-17(9-15-7-8-33(41-4)23(15)36)12-44-25-20(24(37)34(21)25)31-22(35)19(32-40)18-13-45-28(29)30-18/h6,9,13-14,20,25,40H,5,7-8,10-12H2,1-4H3,(H2,29,30)(H,31,35)
• InChIKey: UGQIKCFVDHYSFZ-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 203.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.75
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxycarbonyl)pent-2-enyl 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(1-methoxy-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2-(2-methylpropoxycarbonyl)pent-2-enyl 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(1-methoxy-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 142681339) is 2-(2-methylpropoxycarbonyl)pent-2-enyl 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(1-methoxy-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2-(2-methylpropoxycarbonyl)pent-2-enyl 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(1-methoxy-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2-(2-methylpropoxycarbonyl)pent-2-enyl 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(1-methoxy-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCC=C(COC(=O)C1=C(C=C2CCN(OC)C2=O)CSC2C(NC(=O)C(=NO)c3csc(N)n3)C(=O)N12)C(=O)OCC(C)C.

What is the InChIKey of 2-(2-methylpropoxycarbonyl)pent-2-enyl 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(1-methoxy-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is UGQIKCFVDHYSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O9S2/c1-5-6-16(26(38)42-10-14(2)3)11-43-27(39)21-17(9-15-7-8-33(41-4)23(15)36)12-44-25-20(24(37)34(21)25)31-22(35)19(32-40)18-13-45-28(29)30-18/h6,9,13-14,20,25,40H,5,7-8,10-12H2,1-4H3,(H2,29,30)(H,31,35).

What are the key properties of 2-(2-methylpropoxycarbonyl)pent-2-enyl 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(1-methoxy-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2-(2-methylpropoxycarbonyl)pent-2-enyl 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(1-methoxy-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 662.75 g/mol, XLogP of 1.36, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylpropoxycarbonyl)pent-2-enyl 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(1-methoxy-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 142681339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).