2-[[3-[3-(2-bromoethoxy)-3-oxopropyl]sulfanyl-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]carbonylamino]ethyl 2-methylprop-2-enoate

C22H33BrN2O10S — CID 59248520

About 2-[[3-[3-(2-bromoethoxy)-3-oxopropyl]sulfanyl-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]carbonylamino]ethyl 2-methylprop-2-enoate

2-[[3-[3-(2-bromoethoxy)-3-oxopropyl]sulfanyl-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]carbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 59248520) has the molecular formula C22H33BrN2O10S and a molecular weight of 597.48 g/mol. Its IUPAC name is 2-[[3-[3-(2-bromoethoxy)-3-oxopropyl]sulfanyl-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]carbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[[3-[3-(2-bromoethoxy)-3-oxopropyl]sulfanyl-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]carbonylamino]ethyl 2-methylprop-2-enoate
• PubChem CID: 59248520
• Molecular Formula: C22H33BrN2O10S
• Molecular Weight: 597.48 g/mol
• Exact Mass: 596.10
• IUPAC Name: 2-[[3-[3-(2-bromoethoxy)-3-oxopropyl]sulfanyl-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]carbonylamino]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCNC(=O)OCC(CSCCC(=O)OCCBr)OC(=O)NCCOC(=O)C(=C)C
• InChI: InChI=1S/C22H33BrN2O10S/c1-15(2)19(27)32-10-7-24-21(29)34-13-17(14-36-12-5-18(26)31-9-6-23)35-22(30)25-8-11-33-20(28)16(3)4/h17H,1,3,5-14H2,2,4H3,(H,24,29)(H,25,30)
• InChIKey: GXHBELJFDGTDRJ-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 155.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.48
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(2-bromoethoxy)-3-oxopropyl]sulfanyl-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]carbonylamino]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[[3-[3-(2-bromoethoxy)-3-oxopropyl]sulfanyl-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]carbonylamino]ethyl 2-methylprop-2-enoate (CID 59248520) is 2-[[3-[3-(2-bromoethoxy)-3-oxopropyl]sulfanyl-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]carbonylamino]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[[3-[3-(2-bromoethoxy)-3-oxopropyl]sulfanyl-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]carbonylamino]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[[3-[3-(2-bromoethoxy)-3-oxopropyl]sulfanyl-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]carbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OCC(CSCCC(=O)OCCBr)OC(=O)NCCOC(=O)C(=C)C.

What is the InChIKey of 2-[[3-[3-(2-bromoethoxy)-3-oxopropyl]sulfanyl-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]carbonylamino]ethyl 2-methylprop-2-enoate?

The InChIKey is GXHBELJFDGTDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BrN2O10S/c1-15(2)19(27)32-10-7-24-21(29)34-13-17(14-36-12-5-18(26)31-9-6-23)35-22(30)25-8-11-33-20(28)16(3)4/h17H,1,3,5-14H2,2,4H3,(H,24,29)(H,25,30).

What are the key properties of 2-[[3-[3-(2-bromoethoxy)-3-oxopropyl]sulfanyl-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]carbonylamino]ethyl 2-methylprop-2-enoate?

2-[[3-[3-(2-bromoethoxy)-3-oxopropyl]sulfanyl-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]carbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 597.48 g/mol, XLogP of 2.11, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[3-(2-bromoethoxy)-3-oxopropyl]sulfanyl-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]carbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 59248520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).