N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]anilino]-2-methoxyphenoxy]ethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C48H72N8O17S — CID 90367551

About N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]anilino]-2-methoxyphenoxy]ethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]anilino]-2-methoxyphenoxy]ethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 90367551) has the molecular formula C48H72N8O17S and a molecular weight of 1065.21 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]anilino]-2-methoxyphenoxy]ethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]anilino]-2-methoxyphenoxy]ethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• PubChem CID: 90367551
• Molecular Formula: C48H72N8O17S
• Molecular Weight: 1065.21 g/mol
• Exact Mass: 1064.47
• IUPAC Name: N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]anilino]-2-methoxyphenoxy]ethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• SMILES: COc1cc(Nc2cccc(Nc3cc(C4CC4)[nH]n3)c2)ccc1OCCNC(=O)CCOCCOOCCOOCCOOCCOOCCOOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21
• InChI: InChI=1S/C48H72N8O17S/c1-60-42-32-38(51-36-5-4-6-37(31-36)52-44-33-39(55-56-44)35-9-10-35)11-12-41(42)63-18-15-50-46(58)13-16-61-19-21-64-66-23-25-68-70-27-29-72-73-30-28-71-69-26-24-67-65-22-20-62-17-14-49-45(57)8-3-2-7-43-47-40(34-74-43)53-48(59)54-47/h4-6,11-12,31-33,35,40,43,47,51H,2-3,7-10,13-30,34H2,1H3,(H,49,57)(H,50,58)(H2,52,55,56)(H2,53,54,59)
• InChIKey: QUGBGGOCRYFIHE-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 281.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 44
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.21
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]anilino]-2-methoxyphenoxy]ethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]anilino]-2-methoxyphenoxy]ethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 90367551) is N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]anilino]-2-methoxyphenoxy]ethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

What is the SMILES notation for N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]anilino]-2-methoxyphenoxy]ethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The canonical SMILES for N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]anilino]-2-methoxyphenoxy]ethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is COc1cc(Nc2cccc(Nc3cc(C4CC4)[nH]n3)c2)ccc1OCCNC(=O)CCOCCOOCCOOCCOOCCOOCCOOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21.

What is the InChIKey of N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]anilino]-2-methoxyphenoxy]ethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The InChIKey is QUGBGGOCRYFIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H72N8O17S/c1-60-42-32-38(51-36-5-4-6-37(31-36)52-44-33-39(55-56-44)35-9-10-35)11-12-41(42)63-18-15-50-46(58)13-16-61-19-21-64-66-23-25-68-70-27-29-72-73-30-28-71-69-26-24-67-65-22-20-62-17-14-49-45(57)8-3-2-7-43-47-40(34-74-43)53-48(59)54-47/h4-6,11-12,31-33,35,40,43,47,51H,2-3,7-10,13-30,34H2,1H3,(H,49,57)(H,50,58)(H2,52,55,56)(H2,53,54,59).

What are the key properties of N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]anilino]-2-methoxyphenoxy]ethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]anilino]-2-methoxyphenoxy]ethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 1065.21 g/mol, XLogP of 4.28, 44 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]anilino]-2-methoxyphenoxy]ethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 90367551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).