N-[3-[2-[2-[3-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-oxo-4-[3-[[6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]but-2-enyl]pentanediamide

C54H69N11O11S2 — CID 129223337

IUPACN-[3-[2-[2-[3-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-oxo-4-[3-[[6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]but-2-enyl]pentanediamide
SMILESO=C(CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]1SCC2NC(=O)N[C@H]21)NC/C=C/C(=O)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cn2)C1
InChIInChI=1S/C54H69N11O11S2/c66-43(15-5-4-14-41-48-39(35-77-41)61-53(71)62-48)56-23-9-27-73-29-31-75-32-30-74-28-10-24-57-45(68)17-6-16-44(67)55-22-7-18-46(69)64-26-8-11-36(34-64)60-51(70)50-49-47-40(21-25-58-52(47)78-50)65(54(72)63-49)42-20-19-38(33-59-42)76-37-12-2-1-3-13-37/h1-3,7,12-13,18-21,25,33,36,39,41,48H,4-6,8-11,14-17,22-24,26-32,34-35H2,(H,55,67)(H,56,66)(H,57,68)(H,60,70)(H,63,72)(H2,61,62,71)/b18-7+/t36?,39?,41-,48-/m1/s1
InChIKeyILORHKYQMUEPMF-MFXCHHLZSA-N
MW1112.35 g/mol
LogP5.52
Rot. Bonds31

About N-[3-[2-[2-[3-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-oxo-4-[3-[[6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]but-2-enyl]pentanediamide

N-[3-[2-[2-[3-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-oxo-4-[3-[[6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]but-2-enyl]pentanediamide (PubChem CID 129223337) has the molecular formula C54H69N11O11S2 and a molecular weight of 1112.35 g/mol. Its IUPAC name is N-[3-[2-[2-[3-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-oxo-4-[3-[[6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]but-2-enyl]pentanediamide.

Molecular Properties

Compound NameN-[3-[2-[2-[3-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-oxo-4-[3-[[6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]but-2-enyl]pentanediamide
PubChem CID129223337
Molecular FormulaC54H69N11O11S2
Molecular Weight1112.35 g/mol
Exact Mass1111.46
IUPAC NameN-[3-[2-[2-[3-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-oxo-4-[3-[[6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]but-2-enyl]pentanediamide
SMILESO=C(CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]1SCC2NC(=O)N[C@H]21)NC/C=C/C(=O)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cn2)C1
InChIInChI=1S/C54H69N11O11S2/c66-43(15-5-4-14-41-48-39(35-77-41)61-53(71)62-48)56-23-9-27-73-29-31-75-32-30-74-28-10-24-57-45(68)17-6-16-44(67)55-22-7-18-46(69)64-26-8-11-36(34-64)60-51(70)50-49-47-40(21-25-58-52(47)78-50)65(54(72)63-49)42-20-19-38(33-59-42)76-37-12-2-1-3-13-37/h1-3,7,12-13,18-21,25,33,36,39,41,48H,4-6,8-11,14-17,22-24,26-32,34-35H2,(H,55,67)(H,56,66)(H,57,68)(H,60,70)(H,63,72)(H2,61,62,71)/b18-7+/t36?,39?,41-,48-/m1/s1
InChIKeyILORHKYQMUEPMF-MFXCHHLZSA-N
XLogP5.52
TPSA272.88 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001112.35
LogP ≤ 55.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

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'}

Analyze N-[3-[2-[2-[3-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-oxo-4-[3-[[6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]but-2-enyl]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[3-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-oxo-4-[3-[[6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]but-2-enyl]pentanediamide?
The IUPAC name of N-[3-[2-[2-[3-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-oxo-4-[3-[[6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]but-2-enyl]pentanediamide (CID 129223337) is N-[3-[2-[2-[3-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-oxo-4-[3-[[6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]but-2-enyl]pentanediamide.
What is the SMILES notation for N-[3-[2-[2-[3-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-oxo-4-[3-[[6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]but-2-enyl]pentanediamide?
The canonical SMILES for N-[3-[2-[2-[3-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-oxo-4-[3-[[6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]but-2-enyl]pentanediamide is O=C(CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]1SCC2NC(=O)N[C@H]21)NC/C=C/C(=O)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cn2)C1.
What is the InChIKey of N-[3-[2-[2-[3-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-oxo-4-[3-[[6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]but-2-enyl]pentanediamide?
The InChIKey is ILORHKYQMUEPMF-MFXCHHLZSA-N. The full InChI is InChI=1S/C54H69N11O11S2/c66-43(15-5-4-14-41-48-39(35-77-41)61-53(71)62-48)56-23-9-27-73-29-31-75-32-30-74-28-10-24-57-45(68)17-6-16-44(67)55-22-7-18-46(69)64-26-8-11-36(34-64)60-51(70)50-49-47-40(21-25-58-52(47)78-50)65(54(72)63-49)42-20-19-38(33-59-42)76-37-12-2-1-3-13-37/h1-3,7,12-13,18-21,25,33,36,39,41,48H,4-6,8-11,14-17,22-24,26-32,34-35H2,(H,55,67)(H,56,66)(H,57,68)(H,60,70)(H,63,72)(H2,61,62,71)/b18-7+/t36?,39?,41-,48-/m1/s1.
What are the key properties of N-[3-[2-[2-[3-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-oxo-4-[3-[[6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]but-2-enyl]pentanediamide?
N-[3-[2-[2-[3-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-oxo-4-[3-[[6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]but-2-enyl]pentanediamide has a molecular weight of 1112.35 g/mol, XLogP of 5.52, 31 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-[3-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-oxo-4-[3-[[6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]but-2-enyl]pentanediamide is sourced from PubChem (CID 129223337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).