3-[[6'-[[2-carboxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C48H36N4O13S4 — CID 11389077

About 3-[[6'-[[2-carboxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[[6'-[[2-carboxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 11389077) has the molecular formula C48H36N4O13S4 and a molecular weight of 1005.10 g/mol. Its IUPAC name is 3-[[6'-[[2-carboxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[6'-[[2-carboxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 11389077
• Molecular Formula: C48H36N4O13S4
• Molecular Weight: 1005.10 g/mol
• Exact Mass: 1004.12
• IUPAC Name: 3-[[6'-[[2-carboxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(COc3ccc4c(c3)Oc3cc(OCC5=C(C(=O)O)N6C(=O)C(NC(=O)Cc7cccs7)C6SC5)ccc3C43OC(=O)c4ccccc43)CSC12
• InChI: InChI=1S/C48H36N4O13S4/c53-35(17-27-5-3-13-66-27)49-37-41(55)51-39(45(57)58)23(21-68-43(37)51)19-62-25-9-11-31-33(15-25)64-34-16-26(10-12-32(34)48(31)30-8-2-1-7-29(30)47(61)65-48)63-20-24-22-69-44-38(42(56)52(44)40(24)46(59)60)50-36(54)18-28-6-4-14-67-28/h1-16,37-38,43-44H,17-22H2,(H,49,53)(H,50,54)(H,57,58)(H,59,60)
• InChIKey: ZVKSIWNGONHMOS-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 227.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.10
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-[[6'-[[2-carboxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-[[6'-[[2-carboxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 11389077) is 3-[[6'-[[2-carboxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[[6'-[[2-carboxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[[6'-[[2-carboxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(COc3ccc4c(c3)Oc3cc(OCC5=C(C(=O)O)N6C(=O)C(NC(=O)Cc7cccs7)C6SC5)ccc3C43OC(=O)c4ccccc43)CSC12.

What is the InChIKey of 3-[[6'-[[2-carboxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ZVKSIWNGONHMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N4O13S4/c53-35(17-27-5-3-13-66-27)49-37-41(55)51-39(45(57)58)23(21-68-43(37)51)19-62-25-9-11-31-33(15-25)64-34-16-26(10-12-32(34)48(31)30-8-2-1-7-29(30)47(61)65-48)63-20-24-22-69-44-38(42(56)52(44)40(24)46(59)60)50-36(54)18-28-6-4-14-67-28/h1-16,37-38,43-44H,17-22H2,(H,49,53)(H,50,54)(H,57,58)(H,59,60).

What are the key properties of 3-[[6'-[[2-carboxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-[[6'-[[2-carboxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 1005.10 g/mol, XLogP of 5.10, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6'-[[2-carboxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 11389077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).