[(1S)-1-carboxy-5-[[2-[2-[5-[2-[2-[[(4R)-4,22-dicarboxy-6-oxodocosanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentyl]azanide;1,2,4,5,7,8-hexathiaspiro[2.5]octane

C45H78N3O14S6- — CID 157286568

About [(1S)-1-carboxy-5-[[2-[2-[5-[2-[2-[[(4R)-4,22-dicarboxy-6-oxodocosanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentyl]azanide;1,2,4,5,7,8-hexathiaspiro[2.5]octane

[(1S)-1-carboxy-5-[[2-[2-[5-[2-[2-[[(4R)-4,22-dicarboxy-6-oxodocosanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentyl]azanide;1,2,4,5,7,8-hexathiaspiro[2.5]octane (PubChem CID 157286568) has the molecular formula C45H78N3O14S6- and a molecular weight of 1077.53 g/mol. Its IUPAC name is [(1S)-1-carboxy-5-[[2-[2-[5-[2-[2-[[(4R)-4,22-dicarboxy-6-oxodocosanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentyl]azanide;1,2,4,5,7,8-hexathiaspiro[2.5]octane.

Molecular Properties

• Compound Name: [(1S)-1-carboxy-5-[[2-[2-[5-[2-[2-[[(4R)-4,22-dicarboxy-6-oxodocosanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentyl]azanide;1,2,4,5,7,8-hexathiaspiro[2.5]octane
• PubChem CID: 157286568
• Molecular Formula: C45H78N3O14S6-
• Molecular Weight: 1077.53 g/mol
• Exact Mass: 1076.38
• IUPAC Name: [(1S)-1-carboxy-5-[[2-[2-[5-[2-[2-[[(4R)-4,22-dicarboxy-6-oxodocosanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentyl]azanide;1,2,4,5,7,8-hexathiaspiro[2.5]octane
• SMILES: C1SSC2(SS1)SS2.[NH-][C@@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C43H76N3O14.C2H2S6/c44-38(43(55)56)20-15-16-24-45-40(50)34-60-31-28-57-26-17-19-37(48)33-59-30-29-58-27-25-46-39(49)23-22-35(42(53)54)32-36(47)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21-41(51)52;1-3-5-2(6-4-1)7-8-2/h35,38,44H,1-34H2,(H,45,50)(H,46,49)(H,51,52)(H,53,54)(H,55,56);1H2/q-1;/t35-,38+;/m1./s1
• InChIKey: BAHNPZXQWDSGPD-ZVUUSJDYSA-N
• XLogP: 9.80
• TPSA: 264.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 46
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.53
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-carboxy-5-[[2-[2-[5-[2-[2-[[(4R)-4,22-dicarboxy-6-oxodocosanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentyl]azanide;1,2,4,5,7,8-hexathiaspiro[2.5]octane?

The IUPAC name of [(1S)-1-carboxy-5-[[2-[2-[5-[2-[2-[[(4R)-4,22-dicarboxy-6-oxodocosanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentyl]azanide;1,2,4,5,7,8-hexathiaspiro[2.5]octane (CID 157286568) is [(1S)-1-carboxy-5-[[2-[2-[5-[2-[2-[[(4R)-4,22-dicarboxy-6-oxodocosanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentyl]azanide;1,2,4,5,7,8-hexathiaspiro[2.5]octane.

What is the SMILES notation for [(1S)-1-carboxy-5-[[2-[2-[5-[2-[2-[[(4R)-4,22-dicarboxy-6-oxodocosanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentyl]azanide;1,2,4,5,7,8-hexathiaspiro[2.5]octane?

The canonical SMILES for [(1S)-1-carboxy-5-[[2-[2-[5-[2-[2-[[(4R)-4,22-dicarboxy-6-oxodocosanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentyl]azanide;1,2,4,5,7,8-hexathiaspiro[2.5]octane is C1SSC2(SS1)SS2.[NH-][C@@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of [(1S)-1-carboxy-5-[[2-[2-[5-[2-[2-[[(4R)-4,22-dicarboxy-6-oxodocosanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentyl]azanide;1,2,4,5,7,8-hexathiaspiro[2.5]octane?

The InChIKey is BAHNPZXQWDSGPD-ZVUUSJDYSA-N. The full InChI is InChI=1S/C43H76N3O14.C2H2S6/c44-38(43(55)56)20-15-16-24-45-40(50)34-60-31-28-57-26-17-19-37(48)33-59-30-29-58-27-25-46-39(49)23-22-35(42(53)54)32-36(47)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21-41(51)52;1-3-5-2(6-4-1)7-8-2/h35,38,44H,1-34H2,(H,45,50)(H,46,49)(H,51,52)(H,53,54)(H,55,56);1H2/q-1;/t35-,38+;/m1./s1.

What are the key properties of [(1S)-1-carboxy-5-[[2-[2-[5-[2-[2-[[(4R)-4,22-dicarboxy-6-oxodocosanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentyl]azanide;1,2,4,5,7,8-hexathiaspiro[2.5]octane?

[(1S)-1-carboxy-5-[[2-[2-[5-[2-[2-[[(4R)-4,22-dicarboxy-6-oxodocosanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentyl]azanide;1,2,4,5,7,8-hexathiaspiro[2.5]octane has a molecular weight of 1077.53 g/mol, XLogP of 9.80, 46 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-carboxy-5-[[2-[2-[5-[2-[2-[[(4R)-4,22-dicarboxy-6-oxodocosanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentyl]azanide;1,2,4,5,7,8-hexathiaspiro[2.5]octane is sourced from PubChem (CID 157286568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).