3,5-bis[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-methyl-N-(2-prop-2-ynoxyethyl)benzamide

C43H65N11O6S2 — CID 139553902

About 3,5-bis[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-methyl-N-(2-prop-2-ynoxyethyl)benzamide

3,5-bis[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-methyl-N-(2-prop-2-ynoxyethyl)benzamide (PubChem CID 139553902) has the molecular formula C43H65N11O6S2 and a molecular weight of 896.20 g/mol. Its IUPAC name is 3,5-bis[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-methyl-N-(2-prop-2-ynoxyethyl)benzamide.

Molecular Properties

• Compound Name: 3,5-bis[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-methyl-N-(2-prop-2-ynoxyethyl)benzamide
• PubChem CID: 139553902
• Molecular Formula: C43H65N11O6S2
• Molecular Weight: 896.20 g/mol
• Exact Mass: 895.46
• IUPAC Name: 3,5-bis[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-methyl-N-(2-prop-2-ynoxyethyl)benzamide
• SMILES: C#CCOCCN(C)C(=O)c1cc(NC(=O)CCCCNC(=O)CCCCC2SCC3NC(N)=NC32)cc(NC(=O)CCCCNC(=O)CCCCC2SCC3NC(N)=NC32)c1
• InChI: InChI=1S/C43H65N11O6S2/c1-3-21-60-22-20-54(2)41(59)28-23-29(48-37(57)16-8-10-18-46-35(55)14-6-4-12-33-39-31(26-61-33)50-42(44)52-39)25-30(24-28)49-38(58)17-9-11-19-47-36(56)15-7-5-13-34-40-32(27-62-34)51-43(45)53-40/h1,23-25,31-34,39-40H,4-22,26-27H2,2H3,(H,46,55)(H,47,56)(H,48,57)(H,49,58)(H3,44,50,52)(H3,45,51,53)
• InChIKey: HDBFECVGUJLWKP-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 246.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.20
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-methyl-N-(2-prop-2-ynoxyethyl)benzamide?

The IUPAC name of 3,5-bis[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-methyl-N-(2-prop-2-ynoxyethyl)benzamide (CID 139553902) is 3,5-bis[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-methyl-N-(2-prop-2-ynoxyethyl)benzamide.

What is the SMILES notation for 3,5-bis[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-methyl-N-(2-prop-2-ynoxyethyl)benzamide?

The canonical SMILES for 3,5-bis[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-methyl-N-(2-prop-2-ynoxyethyl)benzamide is C#CCOCCN(C)C(=O)c1cc(NC(=O)CCCCNC(=O)CCCCC2SCC3NC(N)=NC32)cc(NC(=O)CCCCNC(=O)CCCCC2SCC3NC(N)=NC32)c1.

What is the InChIKey of 3,5-bis[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-methyl-N-(2-prop-2-ynoxyethyl)benzamide?

The InChIKey is HDBFECVGUJLWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H65N11O6S2/c1-3-21-60-22-20-54(2)41(59)28-23-29(48-37(57)16-8-10-18-46-35(55)14-6-4-12-33-39-31(26-61-33)50-42(44)52-39)25-30(24-28)49-38(58)17-9-11-19-47-36(56)15-7-5-13-34-40-32(27-62-34)51-43(45)53-40/h1,23-25,31-34,39-40H,4-22,26-27H2,2H3,(H,46,55)(H,47,56)(H,48,57)(H,49,58)(H3,44,50,52)(H3,45,51,53).

What are the key properties of 3,5-bis[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-methyl-N-(2-prop-2-ynoxyethyl)benzamide?

3,5-bis[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-methyl-N-(2-prop-2-ynoxyethyl)benzamide has a molecular weight of 896.20 g/mol, XLogP of 2.52, 27 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-methyl-N-(2-prop-2-ynoxyethyl)benzamide is sourced from PubChem (CID 139553902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).