1-[3-[2-[2-[2-[2-[[1-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]disulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

C62H94N10O19S5 — CID 159751094

About 1-[3-[2-[2-[2-[2-[[1-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]disulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

1-[3-[2-[2-[2-[2-[[1-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]disulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 159751094) has the molecular formula C62H94N10O19S5 and a molecular weight of 1443.82 g/mol. Its IUPAC name is 1-[3-[2-[2-[2-[2-[[1-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]disulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

• Compound Name: 1-[3-[2-[2-[2-[2-[[1-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]disulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
• PubChem CID: 159751094
• Molecular Formula: C62H94N10O19S5
• Molecular Weight: 1443.82 g/mol
• Exact Mass: 1442.53
• IUPAC Name: 1-[3-[2-[2-[2-[2-[[1-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]disulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
• SMILES: CC(SSC(C)C(=O)NCCOCCOCCOCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O)C(=O)NCCNC(=O)c1cc(CC(=O)CCCCCNC(=O)CCCCC2SCC3NC(=O)NC32)cc(CC(=O)CCCCCNC(=O)CCCCC2SCC3NC(=O)NC32)c1
• InChI: InChI=1S/C62H94N10O19S5/c1-39(94-95-40(2)58(80)67-24-26-89-28-30-90-29-27-88-25-19-54(78)91-72-53(77)36-50(60(72)82)96(85,86)87)57(79)65-22-23-66-59(81)43-32-41(34-44(73)13-5-3-11-20-63-51(75)17-9-7-15-48-55-46(37-92-48)68-61(83)70-55)31-42(33-43)35-45(74)14-6-4-12-21-64-52(76)18-10-8-16-49-56-47(38-93-49)69-62(84)71-56/h31-33,39-40,46-50,55-56H,3-30,34-38H2,1-2H3,(H,63,75)(H,64,76)(H,65,79)(H,66,81)(H,67,80)(H2,68,70,83)(H2,69,71,84)(H,85,86,87)
• InChIKey: KCQJXQOCDPTRQM-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 407.64 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 49
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1443.82
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-[2-[2-[[1-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]disulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

The IUPAC name of 1-[3-[2-[2-[2-[2-[[1-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]disulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (CID 159751094) is 1-[3-[2-[2-[2-[2-[[1-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]disulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

What is the SMILES notation for 1-[3-[2-[2-[2-[2-[[1-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]disulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

The canonical SMILES for 1-[3-[2-[2-[2-[2-[[1-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]disulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is CC(SSC(C)C(=O)NCCOCCOCCOCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O)C(=O)NCCNC(=O)c1cc(CC(=O)CCCCCNC(=O)CCCCC2SCC3NC(=O)NC32)cc(CC(=O)CCCCCNC(=O)CCCCC2SCC3NC(=O)NC32)c1.

What is the InChIKey of 1-[3-[2-[2-[2-[2-[[1-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]disulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

The InChIKey is KCQJXQOCDPTRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H94N10O19S5/c1-39(94-95-40(2)58(80)67-24-26-89-28-30-90-29-27-88-25-19-54(78)91-72-53(77)36-50(60(72)82)96(85,86)87)57(79)65-22-23-66-59(81)43-32-41(34-44(73)13-5-3-11-20-63-51(75)17-9-7-15-48-55-46(37-92-48)68-61(83)70-55)31-42(33-43)35-45(74)14-6-4-12-21-64-52(76)18-10-8-16-49-56-47(38-93-49)69-62(84)71-56/h31-33,39-40,46-50,55-56H,3-30,34-38H2,1-2H3,(H,63,75)(H,64,76)(H,65,79)(H,66,81)(H,67,80)(H2,68,70,83)(H2,69,71,84)(H,85,86,87).

What are the key properties of 1-[3-[2-[2-[2-[2-[[1-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]disulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

1-[3-[2-[2-[2-[2-[[1-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]disulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 1443.82 g/mol, XLogP of 2.75, 49 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[2-[2-[2-[[1-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]disulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 159751094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).