(2S,4S)-4-[[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C67H91N13O10 — CID 171350397

About (2S,4S)-4-[[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S,4S)-4-[[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 171350397) has the molecular formula C67H91N13O10 and a molecular weight of 1238.55 g/mol. Its IUPAC name is (2S,4S)-4-[[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-[[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 171350397
• Molecular Formula: C67H91N13O10
• Molecular Weight: 1238.55 g/mol
• Exact Mass: 1237.70
• IUPAC Name: (2S,4S)-4-[[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)COCCOCCOCCOCCN2CCN(C/C=C/C(=O)N3CCC[C@@H](n4nc(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)C3)CC2)C[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C1CCCCC1
• InChI: InChI=1S/C67H91N13O10/c1-47(69-2)65(83)74-62(49-15-5-3-6-16-49)67(85)79-43-51(42-57(79)66(84)73-56-22-11-17-48-14-9-10-21-55(48)56)72-58(81)45-89-41-40-88-39-38-87-37-36-86-35-34-77-32-30-76(31-33-77)28-13-23-59(82)78-29-12-18-52(44-78)80-64-60(63(68)70-46-71-64)61(75-80)50-24-26-54(27-25-50)90-53-19-7-4-8-20-53/h4,7-10,13-14,19-21,23-27,46-47,49,51-52,56-57,62,69H,3,5-6,11-12,15-18,22,28-45H2,1-2H3,(H,72,81)(H,73,84)(H,74,83)(H2,68,70,71)/b23-13+/t47-,51-,52+,56-,57-,62-/m0/s1
• InChIKey: QSPXTXMXBAKVJL-XHUZQXAXSA-N
• XLogP: 5.22
• TPSA: 262.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1238.55
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-4-[[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 171350397) is (2S,4S)-4-[[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-4-[[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-4-[[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)COCCOCCOCCOCCN2CCN(C/C=C/C(=O)N3CCC[C@@H](n4nc(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)C3)CC2)C[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C1CCCCC1.

What is the InChIKey of (2S,4S)-4-[[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is QSPXTXMXBAKVJL-XHUZQXAXSA-N. The full InChI is InChI=1S/C67H91N13O10/c1-47(69-2)65(83)74-62(49-15-5-3-6-16-49)67(85)79-43-51(42-57(79)66(84)73-56-22-11-17-48-14-9-10-21-55(48)56)72-58(81)45-89-41-40-88-39-38-87-37-36-86-35-34-77-32-30-76(31-33-77)28-13-23-59(82)78-29-12-18-52(44-78)80-64-60(63(68)70-46-71-64)61(75-80)50-24-26-54(27-25-50)90-53-19-7-4-8-20-53/h4,7-10,13-14,19-21,23-27,46-47,49,51-52,56-57,62,69H,3,5-6,11-12,15-18,22,28-45H2,1-2H3,(H,72,81)(H,73,84)(H,74,83)(H2,68,70,71)/b23-13+/t47-,51-,52+,56-,57-,62-/m0/s1.

What are the key properties of (2S,4S)-4-[[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2S,4S)-4-[[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 1238.55 g/mol, XLogP of 5.22, 29 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171350397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).