disodium bis((6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)

C60H48N6Na2O28S2 — CID 173420026

About disodium bis((6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)

disodium bis((6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) (PubChem CID 173420026) has the molecular formula C60H48N6Na2O28S2 and a molecular weight of 1411.17 g/mol. Its IUPAC name is disodium bis((6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate).

Molecular Properties

• Compound Name: disodium bis((6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)
• PubChem CID: 173420026
• Molecular Formula: C60H48N6Na2O28S2
• Molecular Weight: 1411.17 g/mol
• Exact Mass: 1410.18
• IUPAC Name: disodium bis((6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)
• SMILES: CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)c3coc4cc(O)c(O)cc4c3=O)c3ccc(OCC(=O)O)cc3)[C@H]2SC1.CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)c3coc4cc(O)c(O)cc4c3=O)c3ccc(OCC(=O)O)cc3)[C@H]2SC1.[Na+].[Na+]
• InChI: InChI=1S/2C30H25N3O14S.2Na/c2*1-12(34)45-8-14-11-48-29-23(28(42)33(29)24(14)30(43)44)32-27(41)22(13-2-4-15(5-3-13)46-10-21(37)38)31-26(40)17-9-47-20-7-19(36)18(35)6-16(20)25(17)39;;/h2*2-7,9,22-23,29,35-36H,8,10-11H2,1H3,(H,31,40)(H,32,41)(H,37,38)(H,43,44);;/q;;2*+1/p-2/t2*22?,23-,29-;;/m11../s1
• InChIKey: YYXXVDIQQAEHCT-MLVHPVEHSA-L
• XLogP: -7.78
• TPSA: 524.28 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1411.17
LogP ≤ 5	-7.78
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium bis((6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?

The IUPAC name of disodium bis((6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) (CID 173420026) is disodium bis((6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate).

What is the SMILES notation for disodium bis((6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?

The canonical SMILES for disodium bis((6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) is CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)c3coc4cc(O)c(O)cc4c3=O)c3ccc(OCC(=O)O)cc3)[C@H]2SC1.CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)c3coc4cc(O)c(O)cc4c3=O)c3ccc(OCC(=O)O)cc3)[C@H]2SC1.[Na+].[Na+].

What is the InChIKey of disodium bis((6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?

The InChIKey is YYXXVDIQQAEHCT-MLVHPVEHSA-L. The full InChI is InChI=1S/2C30H25N3O14S.2Na/c2*1-12(34)45-8-14-11-48-29-23(28(42)33(29)24(14)30(43)44)32-27(41)22(13-2-4-15(5-3-13)46-10-21(37)38)31-26(40)17-9-47-20-7-19(36)18(35)6-16(20)25(17)39;;/h2*2-7,9,22-23,29,35-36H,8,10-11H2,1H3,(H,31,40)(H,32,41)(H,37,38)(H,43,44);;/q;;2*+1/p-2/t2*22?,23-,29-;;/m11../s1.

What are the key properties of disodium bis((6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?

disodium bis((6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) has a molecular weight of 1411.17 g/mol, XLogP of -7.78, 22 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for disodium bis((6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) is sourced from PubChem (CID 173420026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).