(2S,4R)-2-tert-butyl-4-hydroxy-1-[(2S)-2-[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]hexanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C59H78N12O6S — CID 175693275

About (2S,4R)-2-tert-butyl-4-hydroxy-1-[(2S)-2-[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]hexanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-2-tert-butyl-4-hydroxy-1-[(2S)-2-[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]hexanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 175693275) has the molecular formula C59H78N12O6S and a molecular weight of 1083.42 g/mol. Its IUPAC name is (2S,4R)-2-tert-butyl-4-hydroxy-1-[(2S)-2-[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]hexanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-2-tert-butyl-4-hydroxy-1-[(2S)-2-[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]hexanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 175693275
• Molecular Formula: C59H78N12O6S
• Molecular Weight: 1083.42 g/mol
• Exact Mass: 1082.59
• IUPAC Name: (2S,4R)-2-tert-butyl-4-hydroxy-1-[(2S)-2-[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]hexanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@@]5(C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)C(C)(C)C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C59H78N12O6S/c1-12-28-70-52(74)45-35-60-55(66-51(45)71(70)47-18-16-17-46(64-47)58(10,11)77)63-42-24-26-43(27-25-42)68-32-30-67(31-33-68)29-15-13-14-19-48(73)65-50(56(4,5)6)53(75)69-36-44(72)34-59(69,57(7,8)9)54(76)62-38(2)40-20-22-41(23-21-40)49-39(3)61-37-78-49/h12,16-18,20-27,35,37-38,44,50,72,77H,1,13-15,19,28-34,36H2,2-11H3,(H,62,76)(H,65,73)(H,60,63,66)/t38-,44+,50+,59+/m0/s1
• InChIKey: VDDFXMXGLTVZLQ-CIZFYYLXSA-N
• XLogP: 8.03
• TPSA: 215.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.42
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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 (2S,4R)-2-tert-butyl-4-hydroxy-1-[(2S)-2-[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]hexanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-2-tert-butyl-4-hydroxy-1-[(2S)-2-[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]hexanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 175693275) is (2S,4R)-2-tert-butyl-4-hydroxy-1-[(2S)-2-[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]hexanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-2-tert-butyl-4-hydroxy-1-[(2S)-2-[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]hexanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-2-tert-butyl-4-hydroxy-1-[(2S)-2-[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]hexanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@@]5(C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)C(C)(C)C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of (2S,4R)-2-tert-butyl-4-hydroxy-1-[(2S)-2-[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]hexanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is VDDFXMXGLTVZLQ-CIZFYYLXSA-N. The full InChI is InChI=1S/C59H78N12O6S/c1-12-28-70-52(74)45-35-60-55(66-51(45)71(70)47-18-16-17-46(64-47)58(10,11)77)63-42-24-26-43(27-25-42)68-32-30-67(31-33-68)29-15-13-14-19-48(73)65-50(56(4,5)6)53(75)69-36-44(72)34-59(69,57(7,8)9)54(76)62-38(2)40-20-22-41(23-21-40)49-39(3)61-37-78-49/h12,16-18,20-27,35,37-38,44,50,72,77H,1,13-15,19,28-34,36H2,2-11H3,(H,62,76)(H,65,73)(H,60,63,66)/t38-,44+,50+,59+/m0/s1.

What are the key properties of (2S,4R)-2-tert-butyl-4-hydroxy-1-[(2S)-2-[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]hexanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-2-tert-butyl-4-hydroxy-1-[(2S)-2-[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]hexanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1083.42 g/mol, XLogP of 8.03, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-2-tert-butyl-4-hydroxy-1-[(2S)-2-[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]hexanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175693275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).