N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8S,9S)-3-[2-[2-[(E)-7-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4,7-dioxohept-2-enoxy]ethoxy]ethyl]-8,9-dimethoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide

C₆₇H₉₇N₁₅O₁₄S₂ — CID 88902529

About N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8S,9S)-3-[2-[2-[(E)-7-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4,7-dioxohept-2-enoxy]ethoxy]ethyl]-8,9-dimethoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide

N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8S,9S)-3-[2-[2-[(E)-7-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4,7-dioxohept-2-enoxy]ethoxy]ethyl]-8,9-dimethoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide (PubChem CID 88902529) has the molecular formula C₆₇H₉₇N₁₅O₁₄S₂ and a molecular weight of 1400.74 g/mol. Its IUPAC name is N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8S,9S)-3-[2-[2-[(E)-7-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4,7-dioxohept-2-enoxy]ethoxy]ethyl]-8,9-dimethoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8S,9S)-3-[2-[2-[(E)-7-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4,7-dioxohept-2-enoxy]ethoxy]ethyl]-8,9-dimethoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide
• PubChem CID: 88902529
• Molecular Formula: C₆₇H₉₇N₁₅O₁₄S₂
• Molecular Weight: 1400.74 g/mol
• Exact Mass: 1399.68
• IUPAC Name: N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8S,9S)-3-[2-[2-[(E)-7-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4,7-dioxohept-2-enoxy]ethoxy]ethyl]-8,9-dimethoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide
• SMILES: CO[C@H]1CN(C(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)CCc2c(nnn2CCOCCOC/C=C/C(=O)CCC(=O)N2CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)CC2)[C@@H]1OC
• InChI: InChI=1S/C67H97N15O14S2/c1-89-55-45-81(59(86)16-6-15-58(85)69-21-9-32-93-38-41-96-40-37-92-31-8-20-68-57(84)14-4-3-13-56-61-53(46-97-56)72-67(88)73-61)22-19-54-62(63(55)90-2)76-77-82(54)29-35-95-39-36-91-30-7-10-47(83)17-18-60(87)79-25-23-78(24-26-79)44-48-42-52-64(98-48)66(80-27-33-94-34-28-80)74-65(71-52)49-11-5-12-51-50(49)43-70-75-51/h5,7,10-12,42-43,53,55-56,61,63H,3-4,6,8-9,13-41,44-46H2,1-2H3,(H,68,84)(H,69,85)(H,70,75)(H2,72,73,88)/b10-7+/t53-,55-,56-,61-,63+/m0/s1
• InChIKey: OHBCVTPIZYZJMQ-LGYDGIEMSA-N
• XLogP: 3.99
• TPSA: 322.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 41
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1400.74
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8S,9S)-3-[2-[2-[(E)-7-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4,7-dioxohept-2-enoxy]ethoxy]ethyl]-8,9-dimethoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide?

The IUPAC name of N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8S,9S)-3-[2-[2-[(E)-7-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4,7-dioxohept-2-enoxy]ethoxy]ethyl]-8,9-dimethoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide (CID 88902529) is N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8S,9S)-3-[2-[2-[(E)-7-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4,7-dioxohept-2-enoxy]ethoxy]ethyl]-8,9-dimethoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide.

What is the SMILES notation for N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8S,9S)-3-[2-[2-[(E)-7-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4,7-dioxohept-2-enoxy]ethoxy]ethyl]-8,9-dimethoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide?

The canonical SMILES for N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8S,9S)-3-[2-[2-[(E)-7-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4,7-dioxohept-2-enoxy]ethoxy]ethyl]-8,9-dimethoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide is CO[C@H]1CN(C(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)CCc2c(nnn2CCOCCOC/C=C/C(=O)CCC(=O)N2CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)CC2)[C@@H]1OC.

What is the InChIKey of N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8S,9S)-3-[2-[2-[(E)-7-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4,7-dioxohept-2-enoxy]ethoxy]ethyl]-8,9-dimethoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide?

The InChIKey is OHBCVTPIZYZJMQ-LGYDGIEMSA-N. The full InChI is InChI=1S/C67H97N15O14S2/c1-89-55-45-81(59(86)16-6-15-58(85)69-21-9-32-93-38-41-96-40-37-92-31-8-20-68-57(84)14-4-3-13-56-61-53(46-97-56)72-67(88)73-61)22-19-54-62(63(55)90-2)76-77-82(54)29-35-95-39-36-91-30-7-10-47(83)17-18-60(87)79-25-23-78(24-26-79)44-48-42-52-64(98-48)66(80-27-33-94-34-28-80)74-65(71-52)49-11-5-12-51-50(49)43-70-75-51/h5,7,10-12,42-43,53,55-56,61,63H,3-4,6,8-9,13-41,44-46H2,1-2H3,(H,68,84)(H,69,85)(H,70,75)(H2,72,73,88)/b10-7+/t53-,55-,56-,61-,63+/m0/s1.

What are the key properties of N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8S,9S)-3-[2-[2-[(E)-7-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4,7-dioxohept-2-enoxy]ethoxy]ethyl]-8,9-dimethoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide?

N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8S,9S)-3-[2-[2-[(E)-7-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4,7-dioxohept-2-enoxy]ethoxy]ethyl]-8,9-dimethoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide has a molecular weight of 1400.74 g/mol, XLogP of 3.99, 41 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8S,9S)-3-[2-[2-[(E)-7-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4,7-dioxohept-2-enoxy]ethoxy]ethyl]-8,9-dimethoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide is sourced from PubChem (CID 88902529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 88902529 — identifiers, structure, computed properties (public domain)

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