1-[4,6-bis[4-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]-N-methylpiperidine-4-carboxamide

C58H95N17O9S2 — CID 170520263

About 1-[4,6-bis[4-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]-N-methylpiperidine-4-carboxamide

1-[4,6-bis[4-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]-N-methylpiperidine-4-carboxamide (PubChem CID 170520263) has the molecular formula C58H95N17O9S2 and a molecular weight of 1238.64 g/mol. Its IUPAC name is 1-[4,6-bis[4-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4,6-bis[4-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]-N-methylpiperidine-4-carboxamide
• PubChem CID: 170520263
• Molecular Formula: C58H95N17O9S2
• Molecular Weight: 1238.64 g/mol
• Exact Mass: 1237.69
• IUPAC Name: 1-[4,6-bis[4-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]-N-methylpiperidine-4-carboxamide
• SMILES: CNC(=O)C1CCN(c2nc(N3CCC(NC(=O)C(C)NC(=O)CCCCCNC(=O)CCCCC4SCC5NC(=O)NC54)CC3)nc(N3CCC(NC(=O)C(C)NC(=O)CCCCCNC(=O)CCCCC4SCC5NC(=O)NC54)CC3)n2)CC1
• InChI: InChI=1S/C58H95N17O9S2/c1-36(62-47(78)18-6-4-12-26-60-45(76)16-10-8-14-43-49-41(34-85-43)66-57(83)68-49)51(80)64-39-22-30-74(31-23-39)55-70-54(73-28-20-38(21-29-73)53(82)59-3)71-56(72-55)75-32-24-40(25-33-75)65-52(81)37(2)63-48(79)19-7-5-13-27-61-46(77)17-11-9-15-44-50-42(35-86-44)67-58(84)69-50/h36-44,49-50H,4-35H2,1-3H3,(H,59,82)(H,60,76)(H,61,77)(H,62,78)(H,63,79)(H,64,80)(H,65,81)(H2,66,68,83)(H2,67,69,84)
• InChIKey: ZJVRSYSQDCBFFT-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 334.35 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1238.64
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis[4-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]-N-methylpiperidine-4-carboxamide?

The IUPAC name of 1-[4,6-bis[4-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]-N-methylpiperidine-4-carboxamide (CID 170520263) is 1-[4,6-bis[4-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]-N-methylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[4,6-bis[4-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]-N-methylpiperidine-4-carboxamide?

The canonical SMILES for 1-[4,6-bis[4-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]-N-methylpiperidine-4-carboxamide is CNC(=O)C1CCN(c2nc(N3CCC(NC(=O)C(C)NC(=O)CCCCCNC(=O)CCCCC4SCC5NC(=O)NC54)CC3)nc(N3CCC(NC(=O)C(C)NC(=O)CCCCCNC(=O)CCCCC4SCC5NC(=O)NC54)CC3)n2)CC1.

What is the InChIKey of 1-[4,6-bis[4-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]-N-methylpiperidine-4-carboxamide?

The InChIKey is ZJVRSYSQDCBFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H95N17O9S2/c1-36(62-47(78)18-6-4-12-26-60-45(76)16-10-8-14-43-49-41(34-85-43)66-57(83)68-49)51(80)64-39-22-30-74(31-23-39)55-70-54(73-28-20-38(21-29-73)53(82)59-3)71-56(72-55)75-32-24-40(25-33-75)65-52(81)37(2)63-48(79)19-7-5-13-27-61-46(77)17-11-9-15-44-50-42(35-86-44)67-58(84)69-50/h36-44,49-50H,4-35H2,1-3H3,(H,59,82)(H,60,76)(H,61,77)(H,62,78)(H,63,79)(H,64,80)(H,65,81)(H2,66,68,83)(H2,67,69,84).

What are the key properties of 1-[4,6-bis[4-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]-N-methylpiperidine-4-carboxamide?

1-[4,6-bis[4-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]-N-methylpiperidine-4-carboxamide has a molecular weight of 1238.64 g/mol, XLogP of 1.82, 32 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4,6-bis[4-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 170520263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).