2-[[2-(3-hydroxypropylamino)-2-oxoethyl]-[2-[2-[2-oxo-2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylacetyl]oxyethyl]amino]ethyl 2-[2-oxo-2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylacetate

C37H68N6O16S2 — CID 23545233

About 2-[[2-(3-hydroxypropylamino)-2-oxoethyl]-[2-[2-[2-oxo-2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylacetyl]oxyethyl]amino]ethyl 2-[2-oxo-2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylacetate

2-[[2-(3-hydroxypropylamino)-2-oxoethyl]-[2-[2-[2-oxo-2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylacetyl]oxyethyl]amino]ethyl 2-[2-oxo-2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylacetate (PubChem CID 23545233) has the molecular formula C37H68N6O16S2 and a molecular weight of 917.11 g/mol. Its IUPAC name is 2-[[2-(3-hydroxypropylamino)-2-oxoethyl]-[2-[2-[2-oxo-2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylacetyl]oxyethyl]amino]ethyl 2-[2-oxo-2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylacetate.

Molecular Properties

• Compound Name: 2-[[2-(3-hydroxypropylamino)-2-oxoethyl]-[2-[2-[2-oxo-2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylacetyl]oxyethyl]amino]ethyl 2-[2-oxo-2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylacetate
• PubChem CID: 23545233
• Molecular Formula: C37H68N6O16S2
• Molecular Weight: 917.11 g/mol
• Exact Mass: 916.41
• IUPAC Name: 2-[[2-(3-hydroxypropylamino)-2-oxoethyl]-[2-[2-[2-oxo-2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylacetyl]oxyethyl]amino]ethyl 2-[2-oxo-2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylacetate
• SMILES: CCCOC(=O)NCCOCCOCCNC(=O)CSCC(=O)OCCN(CCOC(=O)CSCC(=O)NCCOCCOCCNC(=O)OCCC)CC(=O)NCCCO
• InChI: InChI=1S/C37H68N6O16S2/c1-3-14-58-36(50)41-9-18-54-24-22-52-16-7-39-32(46)27-60-29-34(48)56-20-11-43(26-31(45)38-6-5-13-44)12-21-57-35(49)30-61-28-33(47)40-8-17-53-23-25-55-19-10-42-37(51)59-15-4-2/h44H,3-30H2,1-2H3,(H,38,45)(H,39,46)(H,40,47)(H,41,50)(H,42,51)
• InChIKey: KUZYVQRSSMHWII-UHFFFAOYSA-N
• XLogP: -1.09
• TPSA: 276.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 41
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.11
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-hydroxypropylamino)-2-oxoethyl]-[2-[2-[2-oxo-2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylacetyl]oxyethyl]amino]ethyl 2-[2-oxo-2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylacetate?

The IUPAC name of 2-[[2-(3-hydroxypropylamino)-2-oxoethyl]-[2-[2-[2-oxo-2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylacetyl]oxyethyl]amino]ethyl 2-[2-oxo-2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylacetate (CID 23545233) is 2-[[2-(3-hydroxypropylamino)-2-oxoethyl]-[2-[2-[2-oxo-2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylacetyl]oxyethyl]amino]ethyl 2-[2-oxo-2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylacetate.

What is the SMILES notation for 2-[[2-(3-hydroxypropylamino)-2-oxoethyl]-[2-[2-[2-oxo-2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylacetyl]oxyethyl]amino]ethyl 2-[2-oxo-2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylacetate?

The canonical SMILES for 2-[[2-(3-hydroxypropylamino)-2-oxoethyl]-[2-[2-[2-oxo-2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylacetyl]oxyethyl]amino]ethyl 2-[2-oxo-2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylacetate is CCCOC(=O)NCCOCCOCCNC(=O)CSCC(=O)OCCN(CCOC(=O)CSCC(=O)NCCOCCOCCNC(=O)OCCC)CC(=O)NCCCO.

What is the InChIKey of 2-[[2-(3-hydroxypropylamino)-2-oxoethyl]-[2-[2-[2-oxo-2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylacetyl]oxyethyl]amino]ethyl 2-[2-oxo-2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylacetate?

The InChIKey is KUZYVQRSSMHWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H68N6O16S2/c1-3-14-58-36(50)41-9-18-54-24-22-52-16-7-39-32(46)27-60-29-34(48)56-20-11-43(26-31(45)38-6-5-13-44)12-21-57-35(49)30-61-28-33(47)40-8-17-53-23-25-55-19-10-42-37(51)59-15-4-2/h44H,3-30H2,1-2H3,(H,38,45)(H,39,46)(H,40,47)(H,41,50)(H,42,51).

What are the key properties of 2-[[2-(3-hydroxypropylamino)-2-oxoethyl]-[2-[2-[2-oxo-2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylacetyl]oxyethyl]amino]ethyl 2-[2-oxo-2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylacetate?

2-[[2-(3-hydroxypropylamino)-2-oxoethyl]-[2-[2-[2-oxo-2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylacetyl]oxyethyl]amino]ethyl 2-[2-oxo-2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylacetate has a molecular weight of 917.11 g/mol, XLogP of -1.09, 41 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(3-hydroxypropylamino)-2-oxoethyl]-[2-[2-[2-oxo-2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylacetyl]oxyethyl]amino]ethyl 2-[2-oxo-2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylacetate is sourced from PubChem (CID 23545233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).