3-(2,5-dihydroxypyrrol-1-yl)-5-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]benzamide

C32H47N5O8S — CID 91511265

About 3-(2,5-dihydroxypyrrol-1-yl)-5-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]benzamide

3-(2,5-dihydroxypyrrol-1-yl)-5-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]benzamide (PubChem CID 91511265) has the molecular formula C32H47N5O8S and a molecular weight of 661.82 g/mol. Its IUPAC name is 3-(2,5-dihydroxypyrrol-1-yl)-5-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]benzamide.

Molecular Properties

• Compound Name: 3-(2,5-dihydroxypyrrol-1-yl)-5-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]benzamide
• PubChem CID: 91511265
• Molecular Formula: C32H47N5O8S
• Molecular Weight: 661.82 g/mol
• Exact Mass: 661.31
• IUPAC Name: 3-(2,5-dihydroxypyrrol-1-yl)-5-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]benzamide
• SMILES: Cc1cc(C(=O)NCCCOCCOCCOCCCNC(=O)CCCCC2SCC3NC(=O)NC32)cc(-n2c(O)ccc2O)c1
• InChI: InChI=1S/C32H47N5O8S/c1-22-18-23(20-24(19-22)37-28(39)8-9-29(37)40)31(41)34-11-5-13-44-15-17-45-16-14-43-12-4-10-33-27(38)7-3-2-6-26-30-25(21-46-26)35-32(42)36-30/h8-9,18-20,25-26,30,39-40H,2-7,10-17,21H2,1H3,(H,33,38)(H,34,41)(H2,35,36,42)
• InChIKey: NEMHSXQAMZOUSK-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 172.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.82
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydroxypyrrol-1-yl)-5-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]benzamide?

The IUPAC name of 3-(2,5-dihydroxypyrrol-1-yl)-5-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]benzamide (CID 91511265) is 3-(2,5-dihydroxypyrrol-1-yl)-5-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]benzamide.

What is the SMILES notation for 3-(2,5-dihydroxypyrrol-1-yl)-5-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]benzamide?

The canonical SMILES for 3-(2,5-dihydroxypyrrol-1-yl)-5-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]benzamide is Cc1cc(C(=O)NCCCOCCOCCOCCCNC(=O)CCCCC2SCC3NC(=O)NC32)cc(-n2c(O)ccc2O)c1.

What is the InChIKey of 3-(2,5-dihydroxypyrrol-1-yl)-5-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]benzamide?

The InChIKey is NEMHSXQAMZOUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N5O8S/c1-22-18-23(20-24(19-22)37-28(39)8-9-29(37)40)31(41)34-11-5-13-44-15-17-45-16-14-43-12-4-10-33-27(38)7-3-2-6-26-30-25(21-46-26)35-32(42)36-30/h8-9,18-20,25-26,30,39-40H,2-7,10-17,21H2,1H3,(H,33,38)(H,34,41)(H2,35,36,42).

What are the key properties of 3-(2,5-dihydroxypyrrol-1-yl)-5-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]benzamide?

3-(2,5-dihydroxypyrrol-1-yl)-5-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]benzamide has a molecular weight of 661.82 g/mol, XLogP of 2.60, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dihydroxypyrrol-1-yl)-5-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]benzamide is sourced from PubChem (CID 91511265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).