2-[2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylcarbamoyloxy]-5-sulfanylpentoxy]carbonylamino]ethoxy]ethyl 2-methylprop-2-enoate

C23H38N2O10S — CID 170652647

About 2-[2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylcarbamoyloxy]-5-sulfanylpentoxy]carbonylamino]ethoxy]ethyl 2-methylprop-2-enoate

2-[2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylcarbamoyloxy]-5-sulfanylpentoxy]carbonylamino]ethoxy]ethyl 2-methylprop-2-enoate (PubChem CID 170652647) has the molecular formula C23H38N2O10S and a molecular weight of 534.63 g/mol. Its IUPAC name is 2-[2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylcarbamoyloxy]-5-sulfanylpentoxy]carbonylamino]ethoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylcarbamoyloxy]-5-sulfanylpentoxy]carbonylamino]ethoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 170652647
• Molecular Formula: C23H38N2O10S
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.22
• IUPAC Name: 2-[2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylcarbamoyloxy]-5-sulfanylpentoxy]carbonylamino]ethoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOCCNC(=O)OCC(CCCS)OC(=O)NCCOCCOC(=O)C(=C)C
• InChI: InChI=1S/C23H38N2O10S/c1-17(2)20(26)32-13-11-30-9-7-24-22(28)34-16-19(6-5-15-36)35-23(29)25-8-10-31-12-14-33-21(27)18(3)4/h19,36H,1,3,5-16H2,2,4H3,(H,24,28)(H,25,29)
• InChIKey: QWVZZAWVJRXNCH-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 147.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	3
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylcarbamoyloxy]-5-sulfanylpentoxy]carbonylamino]ethoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylcarbamoyloxy]-5-sulfanylpentoxy]carbonylamino]ethoxy]ethyl 2-methylprop-2-enoate (CID 170652647) is 2-[2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylcarbamoyloxy]-5-sulfanylpentoxy]carbonylamino]ethoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylcarbamoyloxy]-5-sulfanylpentoxy]carbonylamino]ethoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylcarbamoyloxy]-5-sulfanylpentoxy]carbonylamino]ethoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOCCNC(=O)OCC(CCCS)OC(=O)NCCOCCOC(=O)C(=C)C.

What is the InChIKey of 2-[2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylcarbamoyloxy]-5-sulfanylpentoxy]carbonylamino]ethoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is QWVZZAWVJRXNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O10S/c1-17(2)20(26)32-13-11-30-9-7-24-22(28)34-16-19(6-5-15-36)35-23(29)25-8-10-31-12-14-33-21(27)18(3)4/h19,36H,1,3,5-16H2,2,4H3,(H,24,28)(H,25,29).

What are the key properties of 2-[2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylcarbamoyloxy]-5-sulfanylpentoxy]carbonylamino]ethoxy]ethyl 2-methylprop-2-enoate?

2-[2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylcarbamoyloxy]-5-sulfanylpentoxy]carbonylamino]ethoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 534.63 g/mol, XLogP of 1.79, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylcarbamoyloxy]-5-sulfanylpentoxy]carbonylamino]ethoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 170652647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).