5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoylamino]-1-N,3-N-bis[2-[2-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethyl]benzene-1,3-dicarboxamide

C46H74N12O10S2 — CID 161390392

About 5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoylamino]-1-N,3-N-bis[2-[2-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethyl]benzene-1,3-dicarboxamide

5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoylamino]-1-N,3-N-bis[2-[2-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethyl]benzene-1,3-dicarboxamide (PubChem CID 161390392) has the molecular formula C46H74N12O10S2 and a molecular weight of 1019.31 g/mol. Its IUPAC name is 5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoylamino]-1-N,3-N-bis[2-[2-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoylamino]-1-N,3-N-bis[2-[2-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethyl]benzene-1,3-dicarboxamide
• PubChem CID: 161390392
• Molecular Formula: C46H74N12O10S2
• Molecular Weight: 1019.31 g/mol
• Exact Mass: 1018.51
• IUPAC Name: 5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoylamino]-1-N,3-N-bis[2-[2-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethyl]benzene-1,3-dicarboxamide
• SMILES: CC(=O)NCCOCCOCCCC(=O)Nc1cc(C(=O)NCCOCCNC(=O)CCCCC2SCC3NC(N)=NC32)cc(C(=O)NCCOCCNC(=O)CCCCC2SCC3NC(N)=NC32)c1
• InChI: InChI=1S/C46H74N12O10S2/c1-30(59)49-12-18-68-24-23-65-17-6-11-40(62)54-33-26-31(43(63)52-15-21-66-19-13-50-38(60)9-4-2-7-36-41-34(28-69-36)55-45(47)57-41)25-32(27-33)44(64)53-16-22-67-20-14-51-39(61)10-5-3-8-37-42-35(29-70-37)56-46(48)58-42/h25-27,34-37,41-42H,2-24,28-29H2,1H3,(H,49,59)(H,50,60)(H,51,61)(H,52,63)(H,53,64)(H,54,62)(H3,47,55,57)(H3,48,56,58)
• InChIKey: KLFYLKKBLQWTOM-UHFFFAOYSA-N
• XLogP: -0.04
• TPSA: 312.34 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 35
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.31
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoylamino]-1-N,3-N-bis[2-[2-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethyl]benzene-1,3-dicarboxamide?

The IUPAC name of 5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoylamino]-1-N,3-N-bis[2-[2-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethyl]benzene-1,3-dicarboxamide (CID 161390392) is 5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoylamino]-1-N,3-N-bis[2-[2-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoylamino]-1-N,3-N-bis[2-[2-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoylamino]-1-N,3-N-bis[2-[2-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethyl]benzene-1,3-dicarboxamide is CC(=O)NCCOCCOCCCC(=O)Nc1cc(C(=O)NCCOCCNC(=O)CCCCC2SCC3NC(N)=NC32)cc(C(=O)NCCOCCNC(=O)CCCCC2SCC3NC(N)=NC32)c1.

What is the InChIKey of 5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoylamino]-1-N,3-N-bis[2-[2-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethyl]benzene-1,3-dicarboxamide?

The InChIKey is KLFYLKKBLQWTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H74N12O10S2/c1-30(59)49-12-18-68-24-23-65-17-6-11-40(62)54-33-26-31(43(63)52-15-21-66-19-13-50-38(60)9-4-2-7-36-41-34(28-69-36)55-45(47)57-41)25-32(27-33)44(64)53-16-22-67-20-14-51-39(61)10-5-3-8-37-42-35(29-70-37)56-46(48)58-42/h25-27,34-37,41-42H,2-24,28-29H2,1H3,(H,49,59)(H,50,60)(H,51,61)(H,52,63)(H,53,64)(H,54,62)(H3,47,55,57)(H3,48,56,58).

What are the key properties of 5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoylamino]-1-N,3-N-bis[2-[2-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethyl]benzene-1,3-dicarboxamide?

5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoylamino]-1-N,3-N-bis[2-[2-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethyl]benzene-1,3-dicarboxamide has a molecular weight of 1019.31 g/mol, XLogP of -0.04, 35 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoylamino]-1-N,3-N-bis[2-[2-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 161390392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).