7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-[[1-[2-oxo-2-[3-[4-(3-sulfopropyl)morpholin-4-ium-4-yl]propylamino]ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C33H41Cl2N5O9S4+2 — CID 20671741

About 7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-[[1-[2-oxo-2-[3-[4-(3-sulfopropyl)morpholin-4-ium-4-yl]propylamino]ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-[[1-[2-oxo-2-[3-[4-(3-sulfopropyl)morpholin-4-ium-4-yl]propylamino]ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 20671741) has the molecular formula C33H41Cl2N5O9S4+2 and a molecular weight of 850.89 g/mol. Its IUPAC name is 7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-[[1-[2-oxo-2-[3-[4-(3-sulfopropyl)morpholin-4-ium-4-yl]propylamino]ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-[[1-[2-oxo-2-[3-[4-(3-sulfopropyl)morpholin-4-ium-4-yl]propylamino]ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 20671741
• Molecular Formula: C33H41Cl2N5O9S4+2
• Molecular Weight: 850.89 g/mol
• Exact Mass: 849.12
• IUPAC Name: 7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-[[1-[2-oxo-2-[3-[4-(3-sulfopropyl)morpholin-4-ium-4-yl]propylamino]ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(C[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)CSc4cc(Cl)ccc4Cl)C3SC2)cc1)NCCC[N+]1(CCCS(=O)(=O)O)CCOCC1
• InChI: InChI=1S/C33H39Cl2N5O9S4/c34-23-3-4-25(35)26(17-23)51-21-28(42)37-29-31(43)39-30(33(44)45)22(20-52-32(29)39)19-50-24-5-8-38(9-6-24)18-27(41)36-7-1-10-40(12-14-49-15-13-40)11-2-16-53(46,47)48/h3-6,8-9,17,29,32H,1-2,7,10-16,18-21H2,(H2-2,36,37,41,42,44,45,46,47,48)/p+2
• InChIKey: OMYVMYRLDJECDP-UHFFFAOYSA-P
• XLogP: 2.54
• TPSA: 183.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	850.89
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-[[1-[2-oxo-2-[3-[4-(3-sulfopropyl)morpholin-4-ium-4-yl]propylamino]ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-[[1-[2-oxo-2-[3-[4-(3-sulfopropyl)morpholin-4-ium-4-yl]propylamino]ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 20671741) is 7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-[[1-[2-oxo-2-[3-[4-(3-sulfopropyl)morpholin-4-ium-4-yl]propylamino]ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-[[1-[2-oxo-2-[3-[4-(3-sulfopropyl)morpholin-4-ium-4-yl]propylamino]ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-[[1-[2-oxo-2-[3-[4-(3-sulfopropyl)morpholin-4-ium-4-yl]propylamino]ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(C[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)CSc4cc(Cl)ccc4Cl)C3SC2)cc1)NCCC[N+]1(CCCS(=O)(=O)O)CCOCC1.

What is the InChIKey of 7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-[[1-[2-oxo-2-[3-[4-(3-sulfopropyl)morpholin-4-ium-4-yl]propylamino]ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OMYVMYRLDJECDP-UHFFFAOYSA-P. The full InChI is InChI=1S/C33H39Cl2N5O9S4/c34-23-3-4-25(35)26(17-23)51-21-28(42)37-29-31(43)39-30(33(44)45)22(20-52-32(29)39)19-50-24-5-8-38(9-6-24)18-27(41)36-7-1-10-40(12-14-49-15-13-40)11-2-16-53(46,47)48/h3-6,8-9,17,29,32H,1-2,7,10-16,18-21H2,(H2-2,36,37,41,42,44,45,46,47,48)/p+2.

What are the key properties of 7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-[[1-[2-oxo-2-[3-[4-(3-sulfopropyl)morpholin-4-ium-4-yl]propylamino]ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-[[1-[2-oxo-2-[3-[4-(3-sulfopropyl)morpholin-4-ium-4-yl]propylamino]ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 850.89 g/mol, XLogP of 2.54, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-[[1-[2-oxo-2-[3-[4-(3-sulfopropyl)morpholin-4-ium-4-yl]propylamino]ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 20671741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).