prop-2-enyl 3-[3-[2',7'-dichloro-3-oxo-6'-[3-[8-oxo-2-prop-2-enoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C58H46Cl2N4O13S4 — CID 76610136

About prop-2-enyl 3-[3-[2',7'-dichloro-3-oxo-6'-[3-[8-oxo-2-prop-2-enoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

prop-2-enyl 3-[3-[2',7'-dichloro-3-oxo-6'-[3-[8-oxo-2-prop-2-enoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 76610136) has the molecular formula C58H46Cl2N4O13S4 and a molecular weight of 1206.19 g/mol. Its IUPAC name is prop-2-enyl 3-[3-[2',7'-dichloro-3-oxo-6'-[3-[8-oxo-2-prop-2-enoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 3-[3-[2',7'-dichloro-3-oxo-6'-[3-[8-oxo-2-prop-2-enoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 76610136
• Molecular Formula: C58H46Cl2N4O13S4
• Molecular Weight: 1206.19 g/mol
• Exact Mass: 1204.13
• IUPAC Name: prop-2-enyl 3-[3-[2',7'-dichloro-3-oxo-6'-[3-[8-oxo-2-prop-2-enoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)C1=C(C=CCOc2cc3c(cc2Cl)C2(OC(=O)c4ccccc42)c2cc(Cl)c(OCC=CC4=C(C(=O)OCC=C)N5C(=O)C(NC(=O)Cc6cccs6)C5SC4)cc2O3)CSC2C(NC(=O)Cc3cccs3)C(=O)N12
• InChI: InChI=1S/C58H46Cl2N4O13S4/c1-3-17-74-56(70)49-31(29-80-53-47(51(67)63(49)53)61-45(65)23-33-13-9-21-78-33)11-7-19-72-43-27-41-37(25-39(43)59)58(36-16-6-5-15-35(36)55(69)77-58)38-26-40(60)44(28-42(38)76-41)73-20-8-12-32-30-81-54-48(62-46(66)24-34-14-10-22-79-34)52(68)64(54)50(32)57(71)75-18-4-2/h3-16,21-22,25-28,47-48,53-54H,1-2,17-20,23-24,29-30H2,(H,61,65)(H,62,66)
• InChIKey: JVJNJIRCVWLTIA-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 205.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1206.19
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[3-[2',7'-dichloro-3-oxo-6'-[3-[8-oxo-2-prop-2-enoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl 3-[3-[2',7'-dichloro-3-oxo-6'-[3-[8-oxo-2-prop-2-enoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 76610136) is prop-2-enyl 3-[3-[2',7'-dichloro-3-oxo-6'-[3-[8-oxo-2-prop-2-enoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl 3-[3-[2',7'-dichloro-3-oxo-6'-[3-[8-oxo-2-prop-2-enoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl 3-[3-[2',7'-dichloro-3-oxo-6'-[3-[8-oxo-2-prop-2-enoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CCOC(=O)C1=C(C=CCOc2cc3c(cc2Cl)C2(OC(=O)c4ccccc42)c2cc(Cl)c(OCC=CC4=C(C(=O)OCC=C)N5C(=O)C(NC(=O)Cc6cccs6)C5SC4)cc2O3)CSC2C(NC(=O)Cc3cccs3)C(=O)N12.

What is the InChIKey of prop-2-enyl 3-[3-[2',7'-dichloro-3-oxo-6'-[3-[8-oxo-2-prop-2-enoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is JVJNJIRCVWLTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46Cl2N4O13S4/c1-3-17-74-56(70)49-31(29-80-53-47(51(67)63(49)53)61-45(65)23-33-13-9-21-78-33)11-7-19-72-43-27-41-37(25-39(43)59)58(36-16-6-5-15-35(36)55(69)77-58)38-26-40(60)44(28-42(38)76-41)73-20-8-12-32-30-81-54-48(62-46(66)24-34-14-10-22-79-34)52(68)64(54)50(32)57(71)75-18-4-2/h3-16,21-22,25-28,47-48,53-54H,1-2,17-20,23-24,29-30H2,(H,61,65)(H,62,66).

What are the key properties of prop-2-enyl 3-[3-[2',7'-dichloro-3-oxo-6'-[3-[8-oxo-2-prop-2-enoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

prop-2-enyl 3-[3-[2',7'-dichloro-3-oxo-6'-[3-[8-oxo-2-prop-2-enoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1206.19 g/mol, XLogP of 8.81, 20 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 3-[3-[2',7'-dichloro-3-oxo-6'-[3-[8-oxo-2-prop-2-enoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 76610136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).