5-[2-[2-[2-[2-[2-[2-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]propoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(nonadec-18-enoylamino)-5-oxopentanoic acid;ethene;propan-2-ol

C48H94N6O11S — CID 162681366

About 5-[2-[2-[2-[2-[2-[2-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]propoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(nonadec-18-enoylamino)-5-oxopentanoic acid;ethene;propan-2-ol

5-[2-[2-[2-[2-[2-[2-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]propoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(nonadec-18-enoylamino)-5-oxopentanoic acid;ethene;propan-2-ol (PubChem CID 162681366) has the molecular formula C48H94N6O11S and a molecular weight of 963.38 g/mol. Its IUPAC name is 5-[2-[2-[2-[2-[2-[2-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]propoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(nonadec-18-enoylamino)-5-oxopentanoic acid;ethene;propan-2-ol.

Molecular Properties

• Compound Name: 5-[2-[2-[2-[2-[2-[2-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]propoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(nonadec-18-enoylamino)-5-oxopentanoic acid;ethene;propan-2-ol
• PubChem CID: 162681366
• Molecular Formula: C48H94N6O11S
• Molecular Weight: 963.38 g/mol
• Exact Mass: 962.67
• IUPAC Name: 5-[2-[2-[2-[2-[2-[2-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]propoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(nonadec-18-enoylamino)-5-oxopentanoic acid;ethene;propan-2-ol
• SMILES: C=C.C=CCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(C)NCCCCC(NS)C(N)=O)C(=O)O.CC(C)O
• InChI: InChI=1S/C43H82N6O10S.C3H8O.C2H4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-40(51)48-38(43(54)55)23-24-39(50)46-26-28-56-31-33-59-35-41(52)47-27-29-57-30-32-58-34-36(2)45-25-20-19-21-37(49-60)42(44)53;1-3(2)4;1-2/h3,36-38,45,49,60H,1,4-35H2,2H3,(H2,44,53)(H,46,50)(H,47,52)(H,48,51)(H,54,55);3-4H,1-2H3;1-2H2
• InChIKey: HXGUTWYNSUXABS-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 248.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 46
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	963.38
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[2-[2-[2-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]propoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(nonadec-18-enoylamino)-5-oxopentanoic acid;ethene;propan-2-ol?

The IUPAC name of 5-[2-[2-[2-[2-[2-[2-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]propoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(nonadec-18-enoylamino)-5-oxopentanoic acid;ethene;propan-2-ol (CID 162681366) is 5-[2-[2-[2-[2-[2-[2-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]propoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(nonadec-18-enoylamino)-5-oxopentanoic acid;ethene;propan-2-ol.

What is the SMILES notation for 5-[2-[2-[2-[2-[2-[2-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]propoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(nonadec-18-enoylamino)-5-oxopentanoic acid;ethene;propan-2-ol?

The canonical SMILES for 5-[2-[2-[2-[2-[2-[2-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]propoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(nonadec-18-enoylamino)-5-oxopentanoic acid;ethene;propan-2-ol is C=C.C=CCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(C)NCCCCC(NS)C(N)=O)C(=O)O.CC(C)O.

What is the InChIKey of 5-[2-[2-[2-[2-[2-[2-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]propoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(nonadec-18-enoylamino)-5-oxopentanoic acid;ethene;propan-2-ol?

The InChIKey is HXGUTWYNSUXABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H82N6O10S.C3H8O.C2H4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-40(51)48-38(43(54)55)23-24-39(50)46-26-28-56-31-33-59-35-41(52)47-27-29-57-30-32-58-34-36(2)45-25-20-19-21-37(49-60)42(44)53;1-3(2)4;1-2/h3,36-38,45,49,60H,1,4-35H2,2H3,(H2,44,53)(H,46,50)(H,47,52)(H,48,51)(H,54,55);3-4H,1-2H3;1-2H2.

What are the key properties of 5-[2-[2-[2-[2-[2-[2-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]propoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(nonadec-18-enoylamino)-5-oxopentanoic acid;ethene;propan-2-ol?

5-[2-[2-[2-[2-[2-[2-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]propoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(nonadec-18-enoylamino)-5-oxopentanoic acid;ethene;propan-2-ol has a molecular weight of 963.38 g/mol, XLogP of 5.69, 46 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[2-[2-[2-[2-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]propoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(nonadec-18-enoylamino)-5-oxopentanoic acid;ethene;propan-2-ol is sourced from PubChem (CID 162681366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).