2-[3-[[3-[2-[3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-[3-[[3-[2-[3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propyl]amino]propanoyloxy]ethyl 3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoate

C50H86N2O13S3 — CID 176694888

About 2-[3-[[3-[2-[3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-[3-[[3-[2-[3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propyl]amino]propanoyloxy]ethyl 3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoate

2-[3-[[3-[2-[3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-[3-[[3-[2-[3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propyl]amino]propanoyloxy]ethyl 3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoate (PubChem CID 176694888) has the molecular formula C50H86N2O13S3 and a molecular weight of 1019.44 g/mol. Its IUPAC name is 2-[3-[[3-[2-[3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-[3-[[3-[2-[3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propyl]amino]propanoyloxy]ethyl 3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoate.

Molecular Properties

• Compound Name: 2-[3-[[3-[2-[3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-[3-[[3-[2-[3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propyl]amino]propanoyloxy]ethyl 3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoate
• PubChem CID: 176694888
• Molecular Formula: C50H86N2O13S3
• Molecular Weight: 1019.44 g/mol
• Exact Mass: 1018.53
• IUPAC Name: 2-[3-[[3-[2-[3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-[3-[[3-[2-[3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propyl]amino]propanoyloxy]ethyl 3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoate
• SMILES: CC/C=C/CCSCC(C)C(=O)OCCOC(=O)CCN(CCO)CCCN(CCC(=O)OCCOC(=O)C(C)CSCC/C=C/CC)CCC(=O)OCCOC(=O)C(C)CSCC/C=C/CC
• InChI: InChI=1S/C50H86N2O13S3/c1-7-10-13-16-36-66-39-42(4)48(57)63-33-30-60-45(54)20-25-51(26-21-46(55)61-31-34-64-49(58)43(5)40-67-37-17-14-11-8-2)23-19-24-52(28-29-53)27-22-47(56)62-32-35-65-50(59)44(6)41-68-38-18-15-12-9-3/h10-15,42-44,53H,7-9,16-41H2,1-6H3/b13-10+,14-11+,15-12+
• InChIKey: VXVBGVDMPVZHOV-DZURWXOBSA-N
• XLogP: 7.58
• TPSA: 184.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 45
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.44
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[2-[3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-[3-[[3-[2-[3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propyl]amino]propanoyloxy]ethyl 3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoate?

The IUPAC name of 2-[3-[[3-[2-[3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-[3-[[3-[2-[3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propyl]amino]propanoyloxy]ethyl 3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoate (CID 176694888) is 2-[3-[[3-[2-[3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-[3-[[3-[2-[3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propyl]amino]propanoyloxy]ethyl 3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoate.

What is the SMILES notation for 2-[3-[[3-[2-[3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-[3-[[3-[2-[3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propyl]amino]propanoyloxy]ethyl 3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoate?

The canonical SMILES for 2-[3-[[3-[2-[3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-[3-[[3-[2-[3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propyl]amino]propanoyloxy]ethyl 3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoate is CC/C=C/CCSCC(C)C(=O)OCCOC(=O)CCN(CCO)CCCN(CCC(=O)OCCOC(=O)C(C)CSCC/C=C/CC)CCC(=O)OCCOC(=O)C(C)CSCC/C=C/CC.

What is the InChIKey of 2-[3-[[3-[2-[3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-[3-[[3-[2-[3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propyl]amino]propanoyloxy]ethyl 3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoate?

The InChIKey is VXVBGVDMPVZHOV-DZURWXOBSA-N. The full InChI is InChI=1S/C50H86N2O13S3/c1-7-10-13-16-36-66-39-42(4)48(57)63-33-30-60-45(54)20-25-51(26-21-46(55)61-31-34-64-49(58)43(5)40-67-37-17-14-11-8-2)23-19-24-52(28-29-53)27-22-47(56)62-32-35-65-50(59)44(6)41-68-38-18-15-12-9-3/h10-15,42-44,53H,7-9,16-41H2,1-6H3/b13-10+,14-11+,15-12+.

What are the key properties of 2-[3-[[3-[2-[3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-[3-[[3-[2-[3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propyl]amino]propanoyloxy]ethyl 3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoate?

2-[3-[[3-[2-[3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-[3-[[3-[2-[3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propyl]amino]propanoyloxy]ethyl 3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoate has a molecular weight of 1019.44 g/mol, XLogP of 7.58, 45 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-[2-[3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-[3-[[3-[2-[3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propyl]amino]propanoyloxy]ethyl 3-[(E)-hex-3-enyl]sulfanyl-2-methylpropanoate is sourced from PubChem (CID 176694888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).