3-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propane-1-sulfonic acid

C29H52N8O12S2 — CID 165429960

About 3-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propane-1-sulfonic acid

3-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propane-1-sulfonic acid (PubChem CID 165429960) has the molecular formula C29H52N8O12S2 and a molecular weight of 768.91 g/mol. Its IUPAC name is 3-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propane-1-sulfonic acid
• PubChem CID: 165429960
• Molecular Formula: C29H52N8O12S2
• Molecular Weight: 768.91 g/mol
• Exact Mass: 768.31
• IUPAC Name: 3-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propane-1-sulfonic acid
• SMILES: NCC(=O)NCC(=O)NCC(=O)NCCCOCCOCCOCCCNC(=O)C(CS(=O)(=O)O)NC(=O)CCCCC1SCC2NC(=O)NC21
• InChI: InChI=1S/C29H52N8O12S2/c30-15-24(39)33-17-26(41)34-16-25(40)31-7-3-9-47-11-13-49-14-12-48-10-4-8-32-28(42)21(19-51(44,45)46)35-23(38)6-2-1-5-22-27-20(18-50-22)36-29(43)37-27/h20-22,27H,1-19,30H2,(H,31,40)(H,32,42)(H,33,39)(H,34,41)(H,35,38)(H2,36,37,43)(H,44,45,46)
• InChIKey: BRDLNTLDNCPABA-UHFFFAOYSA-N
• XLogP: -3.66
• TPSA: 294.71 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.91
LogP ≤ 5	-3.66
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': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propane-1-sulfonic acid?

The IUPAC name of 3-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propane-1-sulfonic acid (CID 165429960) is 3-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propane-1-sulfonic acid.

What is the SMILES notation for 3-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propane-1-sulfonic acid?

The canonical SMILES for 3-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propane-1-sulfonic acid is NCC(=O)NCC(=O)NCC(=O)NCCCOCCOCCOCCCNC(=O)C(CS(=O)(=O)O)NC(=O)CCCCC1SCC2NC(=O)NC21.

What is the InChIKey of 3-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propane-1-sulfonic acid?

The InChIKey is BRDLNTLDNCPABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N8O12S2/c30-15-24(39)33-17-26(41)34-16-25(40)31-7-3-9-47-11-13-49-14-12-48-10-4-8-32-28(42)21(19-51(44,45)46)35-23(38)6-2-1-5-22-27-20(18-50-22)36-29(43)37-27/h20-22,27H,1-19,30H2,(H,31,40)(H,32,42)(H,33,39)(H,34,41)(H,35,38)(H2,36,37,43)(H,44,45,46).

What are the key properties of 3-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propane-1-sulfonic acid?

3-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propane-1-sulfonic acid has a molecular weight of 768.91 g/mol, XLogP of -3.66, 28 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propane-1-sulfonic acid is sourced from PubChem (CID 165429960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).