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

C62H52N6Na2O30S2 — CID 173419992

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

disodium bis((6R,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) (PubChem CID 173419992) has the molecular formula C62H52N6Na2O30S2 and a molecular weight of 1471.22 g/mol. Its IUPAC name is disodium bis((6R,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate).

Molecular Properties

• Compound Name: disodium bis((6R,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)
• PubChem CID: 173419992
• Molecular Formula: C62H52N6Na2O30S2
• Molecular Weight: 1471.22 g/mol
• Exact Mass: 1470.20
• IUPAC Name: disodium bis((6R,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)
• SMILES: CO[C@@]1(NC(=O)C(NC(=O)c2coc3cc(O)c(O)cc3c2=O)c2ccc(OCC(=O)O)cc2)C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]21.CO[C@@]1(NC(=O)C(NC(=O)c2coc3cc(O)c(O)cc3c2=O)c2ccc(OCC(=O)O)cc2)C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]21.[Na+].[Na+]
• InChI: InChI=1S/2C31H27N3O15S.2Na/c2*1-13(35)47-9-15-12-50-30-31(46-2,29(45)34(30)24(15)28(43)44)33-27(42)23(14-3-5-16(6-4-14)48-11-22(38)39)32-26(41)18-10-49-21-8-20(37)19(36)7-17(21)25(18)40;;/h2*3-8,10,23,30,36-37H,9,11-12H2,1-2H3,(H,32,41)(H,33,42)(H,38,39)(H,43,44);;/q;;2*+1/p-2/t2*23?,30-,31+;;/m11../s1
• InChIKey: JRDCBOZVUWINKH-FFDMHQEJSA-L
• XLogP: -7.83
• TPSA: 542.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1471.22
LogP ≤ 5	-7.83
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of disodium bis((6R,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) (CID 173419992) is disodium bis((6R,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate).

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

The canonical SMILES for disodium bis((6R,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) is CO[C@@]1(NC(=O)C(NC(=O)c2coc3cc(O)c(O)cc3c2=O)c2ccc(OCC(=O)O)cc2)C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]21.CO[C@@]1(NC(=O)C(NC(=O)c2coc3cc(O)c(O)cc3c2=O)c2ccc(OCC(=O)O)cc2)C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]21.[Na+].[Na+].

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

The InChIKey is JRDCBOZVUWINKH-FFDMHQEJSA-L. The full InChI is InChI=1S/2C31H27N3O15S.2Na/c2*1-13(35)47-9-15-12-50-30-31(46-2,29(45)34(30)24(15)28(43)44)33-27(42)23(14-3-5-16(6-4-14)48-11-22(38)39)32-26(41)18-10-49-21-8-20(37)19(36)7-17(21)25(18)40;;/h2*3-8,10,23,30,36-37H,9,11-12H2,1-2H3,(H,32,41)(H,33,42)(H,38,39)(H,43,44);;/q;;2*+1/p-2/t2*23?,30-,31+;;/m11../s1.

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

disodium bis((6R,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) has a molecular weight of 1471.22 g/mol, XLogP of -7.83, 24 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for disodium bis((6R,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) is sourced from PubChem (CID 173419992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).