6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-6-oxohexyl]hexanamide

C54H75N13O6S — CID 91754611

IUPAC6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-6-oxohexyl]hexanamide
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)/C=C/CN2CCN(CCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)CC2)C1
InChIInChI=1S/C54H75N13O6S/c55-52-49-50(39-22-24-42(25-23-39)73-41-15-4-1-5-16-41)63-67(53(49)60-38-59-52)40-14-12-30-66(36-40)48(71)21-13-29-64-32-34-65(35-33-64)31-28-58-47(70)19-7-3-11-26-56-45(68)18-6-2-10-27-57-46(69)20-9-8-17-44-51-43(37-74-44)61-54(72)62-51/h1,4-5,13,15-16,21-25,38,40,43-44,51H,2-3,6-12,14,17-20,26-37H2,(H,56,68)(H,57,69)(H,58,70)(H2,55,59,60)(H2,61,62,72)/b21-13+/t40-,43+,44+,51+/m1/s1
InChIKeyQDWFTKGFKIYDLX-UJLKPDLOSA-N
MW1034.35 g/mol
LogP5.40
Rot. Bonds27

About 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-6-oxohexyl]hexanamide

6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-6-oxohexyl]hexanamide (PubChem CID 91754611) has the molecular formula C54H75N13O6S and a molecular weight of 1034.35 g/mol. Its IUPAC name is 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-6-oxohexyl]hexanamide.

Molecular Properties

Compound Name6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-6-oxohexyl]hexanamide
PubChem CID91754611
Molecular FormulaC54H75N13O6S
Molecular Weight1034.35 g/mol
Exact Mass1033.57
IUPAC Name6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-6-oxohexyl]hexanamide
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)/C=C/CN2CCN(CCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)CC2)C1
InChIInChI=1S/C54H75N13O6S/c55-52-49-50(39-22-24-42(25-23-39)73-41-15-4-1-5-16-41)63-67(53(49)60-38-59-52)40-14-12-30-66(36-40)48(71)21-13-29-64-32-34-65(35-33-64)31-28-58-47(70)19-7-3-11-26-56-45(68)18-6-2-10-27-57-46(69)20-9-8-17-44-51-43(37-74-44)61-54(72)62-51/h1,4-5,13,15-16,21-25,38,40,43-44,51H,2-3,6-12,14,17-20,26-37H2,(H,56,68)(H,57,69)(H,58,70)(H2,55,59,60)(H2,61,62,72)/b21-13+/t40-,43+,44+,51+/m1/s1
InChIKeyQDWFTKGFKIYDLX-UJLKPDLOSA-N
XLogP5.40
TPSA234.07 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001034.35
LogP ≤ 55.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-6-oxohexyl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-6-oxohexyl]hexanamide?
The IUPAC name of 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-6-oxohexyl]hexanamide (CID 91754611) is 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-6-oxohexyl]hexanamide.
What is the SMILES notation for 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-6-oxohexyl]hexanamide?
The canonical SMILES for 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-6-oxohexyl]hexanamide is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)/C=C/CN2CCN(CCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)CC2)C1.
What is the InChIKey of 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-6-oxohexyl]hexanamide?
The InChIKey is QDWFTKGFKIYDLX-UJLKPDLOSA-N. The full InChI is InChI=1S/C54H75N13O6S/c55-52-49-50(39-22-24-42(25-23-39)73-41-15-4-1-5-16-41)63-67(53(49)60-38-59-52)40-14-12-30-66(36-40)48(71)21-13-29-64-32-34-65(35-33-64)31-28-58-47(70)19-7-3-11-26-56-45(68)18-6-2-10-27-57-46(69)20-9-8-17-44-51-43(37-74-44)61-54(72)62-51/h1,4-5,13,15-16,21-25,38,40,43-44,51H,2-3,6-12,14,17-20,26-37H2,(H,56,68)(H,57,69)(H,58,70)(H2,55,59,60)(H2,61,62,72)/b21-13+/t40-,43+,44+,51+/m1/s1.
What are the key properties of 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-6-oxohexyl]hexanamide?
6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-6-oxohexyl]hexanamide has a molecular weight of 1034.35 g/mol, XLogP of 5.40, 27 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-6-oxohexyl]hexanamide is sourced from PubChem (CID 91754611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).