N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[tert-butyl(methyl)amino]butyl]pentanediamide

C36H67N5O6S — CID 58441590

About N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[tert-butyl(methyl)amino]butyl]pentanediamide

N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[tert-butyl(methyl)amino]butyl]pentanediamide (PubChem CID 58441590) has the molecular formula C36H67N5O6S and a molecular weight of 698.03 g/mol. Its IUPAC name is N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[tert-butyl(methyl)amino]butyl]pentanediamide.

Molecular Properties

• Compound Name: N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[tert-butyl(methyl)amino]butyl]pentanediamide
• PubChem CID: 58441590
• Molecular Formula: C36H67N5O6S
• Molecular Weight: 698.03 g/mol
• Exact Mass: 697.48
• IUPAC Name: N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[tert-butyl(methyl)amino]butyl]pentanediamide
• SMILES: C=C1C[C@H]2[C@H](CS[C@H]2CCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC(=O)NCCCCN(C)C(C)(C)C)N1
• InChI: InChI=1S/C36H67N5O6S/c1-29-27-30-31(40-29)28-48-32(30)13-6-7-14-33(42)38-18-11-21-45-23-25-47-26-24-46-22-12-19-39-35(44)16-10-15-34(43)37-17-8-9-20-41(5)36(2,3)4/h30-32,40H,1,6-28H2,2-5H3,(H,37,43)(H,38,42)(H,39,44)/t30-,31-,32-/m0/s1
• InChIKey: INFMUWDZMDVXFA-CPCREDONSA-N
• XLogP: 4.01
• TPSA: 130.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.03
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[tert-butyl(methyl)amino]butyl]pentanediamide?

The IUPAC name of N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[tert-butyl(methyl)amino]butyl]pentanediamide (CID 58441590) is N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[tert-butyl(methyl)amino]butyl]pentanediamide.

What is the SMILES notation for N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[tert-butyl(methyl)amino]butyl]pentanediamide?

The canonical SMILES for N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[tert-butyl(methyl)amino]butyl]pentanediamide is C=C1C[C@H]2[C@H](CS[C@H]2CCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC(=O)NCCCCN(C)C(C)(C)C)N1.

What is the InChIKey of N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[tert-butyl(methyl)amino]butyl]pentanediamide?

The InChIKey is INFMUWDZMDVXFA-CPCREDONSA-N. The full InChI is InChI=1S/C36H67N5O6S/c1-29-27-30-31(40-29)28-48-32(30)13-6-7-14-33(42)38-18-11-21-45-23-25-47-26-24-46-22-12-19-39-35(44)16-10-15-34(43)37-17-8-9-20-41(5)36(2,3)4/h30-32,40H,1,6-28H2,2-5H3,(H,37,43)(H,38,42)(H,39,44)/t30-,31-,32-/m0/s1.

What are the key properties of N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[tert-butyl(methyl)amino]butyl]pentanediamide?

N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[tert-butyl(methyl)amino]butyl]pentanediamide has a molecular weight of 698.03 g/mol, XLogP of 4.01, 28 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[tert-butyl(methyl)amino]butyl]pentanediamide is sourced from PubChem (CID 58441590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).