prop-2-enyl N-[(2S)-1-[[(2S)-1-[4-[[2-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]ethyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C73H91N17O11S — CID 178086097

About prop-2-enyl N-[(2S)-1-[[(2S)-1-[4-[[2-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]ethyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

prop-2-enyl N-[(2S)-1-[[(2S)-1-[4-[[2-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]ethyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 178086097) has the molecular formula C73H91N17O11S and a molecular weight of 1414.71 g/mol. Its IUPAC name is prop-2-enyl N-[(2S)-1-[[(2S)-1-[4-[[2-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]ethyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[(2S)-1-[[(2S)-1-[4-[[2-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]ethyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 178086097
• Molecular Formula: C73H91N17O11S
• Molecular Weight: 1414.71 g/mol
• Exact Mass: 1413.68
• IUPAC Name: prop-2-enyl N-[(2S)-1-[[(2S)-1-[4-[[2-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]ethyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: C=CCOC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc(COc2cc(-c3scnc3C)ccc2[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(OCCCCCCN3CCN(c4ccc(Nc5ncc6c(=O)n(CC=C)n(-c7cccc(C(C)(C)O)n7)c6n5)cc4)CC3)nn2)cc1
• InChI: InChI=1S/C73H91N17O11S/c1-11-30-89-69(95)57-40-74-71(82-65(57)90(89)61-19-17-18-60(81-61)73(9,10)98)80-53-25-27-54(28-26-53)86-34-32-85(33-35-86)31-15-13-14-16-37-99-62-42-88(84-83-62)63(45(3)4)70(96)87-41-55(91)39-58(87)68(94)76-46(5)56-29-22-51(64-47(6)75-44-102-64)38-59(56)101-43-50-20-23-52(24-21-50)79-67(93)48(7)77-66(92)49(8)78-72(97)100-36-12-2/h11-12,17-29,38,40,42,44-46,48-49,55,58,63,91,98H,1-2,13-16,30-37,39,41,43H2,3-10H3,(H,76,94)(H,77,92)(H,78,97)(H,79,93)(H,74,80,82)/t46-,48-,49-,55+,58-,63-/m0/s1
• InChIKey: YCURVPCREIOKOL-RIGXIBIVSA-N
• XLogP: 8.28
• TPSA: 332.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1414.71
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(2S)-1-[[(2S)-1-[4-[[2-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]ethyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of prop-2-enyl N-[(2S)-1-[[(2S)-1-[4-[[2-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]ethyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 178086097) is prop-2-enyl N-[(2S)-1-[[(2S)-1-[4-[[2-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]ethyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for prop-2-enyl N-[(2S)-1-[[(2S)-1-[4-[[2-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]ethyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for prop-2-enyl N-[(2S)-1-[[(2S)-1-[4-[[2-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]ethyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is C=CCOC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc(COc2cc(-c3scnc3C)ccc2[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(OCCCCCCN3CCN(c4ccc(Nc5ncc6c(=O)n(CC=C)n(-c7cccc(C(C)(C)O)n7)c6n5)cc4)CC3)nn2)cc1.

What is the InChIKey of prop-2-enyl N-[(2S)-1-[[(2S)-1-[4-[[2-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]ethyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is YCURVPCREIOKOL-RIGXIBIVSA-N. The full InChI is InChI=1S/C73H91N17O11S/c1-11-30-89-69(95)57-40-74-71(82-65(57)90(89)61-19-17-18-60(81-61)73(9,10)98)80-53-25-27-54(28-26-53)86-34-32-85(33-35-86)31-15-13-14-16-37-99-62-42-88(84-83-62)63(45(3)4)70(96)87-41-55(91)39-58(87)68(94)76-46(5)56-29-22-51(64-47(6)75-44-102-64)38-59(56)101-43-50-20-23-52(24-21-50)79-67(93)48(7)77-66(92)49(8)78-72(97)100-36-12-2/h11-12,17-29,38,40,42,44-46,48-49,55,58,63,91,98H,1-2,13-16,30-37,39,41,43H2,3-10H3,(H,76,94)(H,77,92)(H,78,97)(H,79,93)(H,74,80,82)/t46-,48-,49-,55+,58-,63-/m0/s1.

What are the key properties of prop-2-enyl N-[(2S)-1-[[(2S)-1-[4-[[2-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]ethyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

prop-2-enyl N-[(2S)-1-[[(2S)-1-[4-[[2-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]ethyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 1414.71 g/mol, XLogP of 8.28, 32 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[(2S)-1-[[(2S)-1-[4-[[2-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]ethyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 178086097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).