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

C26H43N3O10S — CID 59248469

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

2-[[3-[3-[2-(diethylamino)ethoxy]-3-oxopropyl]sulfanyl-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]carbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 59248469) has the molecular formula C26H43N3O10S and a molecular weight of 589.71 g/mol. Its IUPAC name is 2-[[3-[3-[2-(diethylamino)ethoxy]-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-(diethylamino)ethoxy]-3-oxopropyl]sulfanyl-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]carbonylamino]ethyl 2-methylprop-2-enoate
• PubChem CID: 59248469
• Molecular Formula: C26H43N3O10S
• Molecular Weight: 589.71 g/mol
• Exact Mass: 589.27
• IUPAC Name: 2-[[3-[3-[2-(diethylamino)ethoxy]-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)OCCN(CC)CC)OC(=O)NCCOC(=O)C(=C)C
• InChI: InChI=1S/C26H43N3O10S/c1-7-29(8-2)12-15-35-22(30)9-16-40-18-21(39-26(34)28-11-14-37-24(32)20(5)6)17-38-25(33)27-10-13-36-23(31)19(3)4/h21H,3,5,7-18H2,1-2,4,6H3,(H,27,33)(H,28,34)
• InChIKey: CZEBOUPUNTWZBL-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 158.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.71
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[2-(diethylamino)ethoxy]-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-(diethylamino)ethoxy]-3-oxopropyl]sulfanyl-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]carbonylamino]ethyl 2-methylprop-2-enoate (CID 59248469) is 2-[[3-[3-[2-(diethylamino)ethoxy]-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-(diethylamino)ethoxy]-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-(diethylamino)ethoxy]-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)OCCN(CC)CC)OC(=O)NCCOC(=O)C(=C)C.

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

The InChIKey is CZEBOUPUNTWZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O10S/c1-7-29(8-2)12-15-35-22(30)9-16-40-18-21(39-26(34)28-11-14-37-24(32)20(5)6)17-38-25(33)27-10-13-36-23(31)19(3)4/h21H,3,5,7-18H2,1-2,4,6H3,(H,27,33)(H,28,34).

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

2-[[3-[3-[2-(diethylamino)ethoxy]-3-oxopropyl]sulfanyl-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]carbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 589.71 g/mol, XLogP of 2.05, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[3-[2-(diethylamino)ethoxy]-3-oxopropyl]sulfanyl-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]carbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 59248469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).