1-O-[1-amino-3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methyl]amino]propyl] 6-O-[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-1-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methylamino]propyl] hexanedioate

C46H54N12O8S2 — CID 91026099

About 1-O-[1-amino-3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methyl]amino]propyl] 6-O-[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-1-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methylamino]propyl] hexanedioate

1-O-[1-amino-3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methyl]amino]propyl] 6-O-[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-1-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methylamino]propyl] hexanedioate (PubChem CID 91026099) has the molecular formula C46H54N12O8S2 and a molecular weight of 967.15 g/mol. Its IUPAC name is 1-O-[1-amino-3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methyl]amino]propyl] 6-O-[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-1-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methylamino]propyl] hexanedioate.

Molecular Properties

• Compound Name: 1-O-[1-amino-3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methyl]amino]propyl] 6-O-[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-1-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methylamino]propyl] hexanedioate
• PubChem CID: 91026099
• Molecular Formula: C46H54N12O8S2
• Molecular Weight: 967.15 g/mol
• Exact Mass: 966.36
• IUPAC Name: 1-O-[1-amino-3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methyl]amino]propyl] 6-O-[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-1-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methylamino]propyl] hexanedioate
• SMILES: NC(CCN(Cc1nc(-n2ccnc2)ns1)C(Cc1ccccc1)C1=COCO1)OC(=O)CCCCC(=O)OC(CCNC(Cc1ccccc1)C1=COCO1)NCc1nc(-n2ccnc2)ns1
• InChI: InChI=1S/C46H54N12O8S2/c47-39(16-20-56(26-42-53-46(55-68-42)58-22-19-49-30-58)36(38-28-62-32-64-38)24-34-11-5-2-6-12-34)65-43(59)13-7-8-14-44(60)66-40(51-25-41-52-45(54-67-41)57-21-18-48-29-57)15-17-50-35(37-27-61-31-63-37)23-33-9-3-1-4-10-33/h1-6,9-12,18-19,21-22,27-30,35-36,39-40,50-51H,7-8,13-17,20,23-26,31-32,47H2
• InChIKey: BTNKWHZDTVXBLG-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 230.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.15
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[1-amino-3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methyl]amino]propyl] 6-O-[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-1-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methylamino]propyl] hexanedioate?

The IUPAC name of 1-O-[1-amino-3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methyl]amino]propyl] 6-O-[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-1-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methylamino]propyl] hexanedioate (CID 91026099) is 1-O-[1-amino-3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methyl]amino]propyl] 6-O-[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-1-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methylamino]propyl] hexanedioate.

What is the SMILES notation for 1-O-[1-amino-3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methyl]amino]propyl] 6-O-[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-1-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methylamino]propyl] hexanedioate?

The canonical SMILES for 1-O-[1-amino-3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methyl]amino]propyl] 6-O-[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-1-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methylamino]propyl] hexanedioate is NC(CCN(Cc1nc(-n2ccnc2)ns1)C(Cc1ccccc1)C1=COCO1)OC(=O)CCCCC(=O)OC(CCNC(Cc1ccccc1)C1=COCO1)NCc1nc(-n2ccnc2)ns1.

What is the InChIKey of 1-O-[1-amino-3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methyl]amino]propyl] 6-O-[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-1-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methylamino]propyl] hexanedioate?

The InChIKey is BTNKWHZDTVXBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N12O8S2/c47-39(16-20-56(26-42-53-46(55-68-42)58-22-19-49-30-58)36(38-28-62-32-64-38)24-34-11-5-2-6-12-34)65-43(59)13-7-8-14-44(60)66-40(51-25-41-52-45(54-67-41)57-21-18-48-29-57)15-17-50-35(37-27-61-31-63-37)23-33-9-3-1-4-10-33/h1-6,9-12,18-19,21-22,27-30,35-36,39-40,50-51H,7-8,13-17,20,23-26,31-32,47H2.

What are the key properties of 1-O-[1-amino-3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methyl]amino]propyl] 6-O-[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-1-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methylamino]propyl] hexanedioate?

1-O-[1-amino-3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methyl]amino]propyl] 6-O-[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-1-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methylamino]propyl] hexanedioate has a molecular weight of 967.15 g/mol, XLogP of 4.89, 28 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[1-amino-3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methyl]amino]propyl] 6-O-[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-1-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methylamino]propyl] hexanedioate is sourced from PubChem (CID 91026099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).