6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-(4-oxobutylamino)hexanoyl]amino]hexanamide

C36H61N9O7S2 — CID 167294711

About 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-(4-oxobutylamino)hexanoyl]amino]hexanamide

6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-(4-oxobutylamino)hexanoyl]amino]hexanamide (PubChem CID 167294711) has the molecular formula C36H61N9O7S2 and a molecular weight of 796.07 g/mol. Its IUPAC name is 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-(4-oxobutylamino)hexanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-(4-oxobutylamino)hexanoyl]amino]hexanamide
• PubChem CID: 167294711
• Molecular Formula: C36H61N9O7S2
• Molecular Weight: 796.07 g/mol
• Exact Mass: 795.41
• IUPAC Name: 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-(4-oxobutylamino)hexanoyl]amino]hexanamide
• SMILES: NC(=O)C(CCCCNC(=O)CCCCC1SCC2NC(=O)NC21)NC(=O)C(CCCCNC(=O)CCCCC1SCC2NC(=O)NC21)NCCCC=O
• InChI: InChI=1S/C36H61N9O7S2/c37-33(49)23(11-5-7-18-39-29(47)15-3-1-13-27-31-25(21-53-27)42-35(51)44-31)41-34(50)24(38-17-9-10-20-46)12-6-8-19-40-30(48)16-4-2-14-28-32-26(22-54-28)43-36(52)45-32/h20,23-28,31-32,38H,1-19,21-22H2,(H2,37,49)(H,39,47)(H,40,48)(H,41,50)(H2,42,44,51)(H2,43,45,52)
• InChIKey: MPIUVGLUXDUXIF-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 241.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.07
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-(4-oxobutylamino)hexanoyl]amino]hexanamide?

The IUPAC name of 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-(4-oxobutylamino)hexanoyl]amino]hexanamide (CID 167294711) is 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-(4-oxobutylamino)hexanoyl]amino]hexanamide.

What is the SMILES notation for 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-(4-oxobutylamino)hexanoyl]amino]hexanamide?

The canonical SMILES for 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-(4-oxobutylamino)hexanoyl]amino]hexanamide is NC(=O)C(CCCCNC(=O)CCCCC1SCC2NC(=O)NC21)NC(=O)C(CCCCNC(=O)CCCCC1SCC2NC(=O)NC21)NCCCC=O.

What is the InChIKey of 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-(4-oxobutylamino)hexanoyl]amino]hexanamide?

The InChIKey is MPIUVGLUXDUXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H61N9O7S2/c37-33(49)23(11-5-7-18-39-29(47)15-3-1-13-27-31-25(21-53-27)42-35(51)44-31)41-34(50)24(38-17-9-10-20-46)12-6-8-19-40-30(48)16-4-2-14-28-32-26(22-54-28)43-36(52)45-32/h20,23-28,31-32,38H,1-19,21-22H2,(H2,37,49)(H,39,47)(H,40,48)(H,41,50)(H2,42,44,51)(H2,43,45,52).

What are the key properties of 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-(4-oxobutylamino)hexanoyl]amino]hexanamide?

6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-(4-oxobutylamino)hexanoyl]amino]hexanamide has a molecular weight of 796.07 g/mol, XLogP of 0.92, 28 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-(4-oxobutylamino)hexanoyl]amino]hexanamide is sourced from PubChem (CID 167294711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).