(2S,4S)-4-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C53H71FN8O10S — CID 134496529

About (2S,4S)-4-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S,4S)-4-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 134496529) has the molecular formula C53H71FN8O10S and a molecular weight of 1031.26 g/mol. Its IUPAC name is (2S,4S)-4-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 134496529
• Molecular Formula: C53H71FN8O10S
• Molecular Weight: 1031.26 g/mol
• Exact Mass: 1030.50
• IUPAC Name: (2S,4S)-4-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1C[C@@H](OCCOCCOCCOCCOc2cc3nccc(Nc4n[nH]c5ccc(F)cc45)c3cc2S(=O)(=O)C(C)(C)C)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C53H71FN8O10S/c1-33(55-8)49(63)59-47(52(2,3)4)51(65)62-32-36(29-44(62)50(64)58-40-15-11-13-34-12-9-10-14-37(34)40)71-26-24-69-22-20-68-21-23-70-25-27-72-45-31-43-38(30-46(45)73(66,67)53(5,6)7)41(18-19-56-43)57-48-39-28-35(54)16-17-42(39)60-61-48/h9-10,12,14,16-19,28,30-31,33,36,40,44,47,55H,11,13,15,20-27,29,32H2,1-8H3,(H,58,64)(H,59,63)(H2,56,57,60,61)/t33?,36-,40+,44-,47?/m0/s1
• InChIKey: UQTUWCVWXFOUIS-XRACWCBBSA-N
• XLogP: 6.31
• TPSA: 224.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.26
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-4-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 134496529) is (2S,4S)-4-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-4-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-4-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CNC(C)C(=O)NC(C(=O)N1C[C@@H](OCCOCCOCCOCCOc2cc3nccc(Nc4n[nH]c5ccc(F)cc45)c3cc2S(=O)(=O)C(C)(C)C)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of (2S,4S)-4-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is UQTUWCVWXFOUIS-XRACWCBBSA-N. The full InChI is InChI=1S/C53H71FN8O10S/c1-33(55-8)49(63)59-47(52(2,3)4)51(65)62-32-36(29-44(62)50(64)58-40-15-11-13-34-12-9-10-14-37(34)40)71-26-24-69-22-20-68-21-23-70-25-27-72-45-31-43-38(30-46(45)73(66,67)53(5,6)7)41(18-19-56-43)57-48-39-28-35(54)16-17-42(39)60-61-48/h9-10,12,14,16-19,28,30-31,33,36,40,44,47,55H,11,13,15,20-27,29,32H2,1-8H3,(H,58,64)(H,59,63)(H2,56,57,60,61)/t33?,36-,40+,44-,47?/m0/s1.

What are the key properties of (2S,4S)-4-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2S,4S)-4-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 1031.26 g/mol, XLogP of 6.31, 23 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134496529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).