(2R,4S)-1-[(2R)-5-[2-[4-[4-[2-[4-[[5-bromo-4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]butoxy]butoxy]ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C55H77BrN8O10S — CID 159543387

About (2R,4S)-1-[(2R)-5-[2-[4-[4-[2-[4-[[5-bromo-4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]butoxy]butoxy]ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2R,4S)-1-[(2R)-5-[2-[4-[4-[2-[4-[[5-bromo-4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]butoxy]butoxy]ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 159543387) has the molecular formula C55H77BrN8O10S and a molecular weight of 1122.24 g/mol. Its IUPAC name is (2R,4S)-1-[(2R)-5-[2-[4-[4-[2-[4-[[5-bromo-4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]butoxy]butoxy]ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-1-[(2R)-5-[2-[4-[4-[2-[4-[[5-bromo-4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]butoxy]butoxy]ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 159543387
• Molecular Formula: C55H77BrN8O10S
• Molecular Weight: 1122.24 g/mol
• Exact Mass: 1120.47
• IUPAC Name: (2R,4S)-1-[(2R)-5-[2-[4-[4-[2-[4-[[5-bromo-4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]butoxy]butoxy]ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@H](CC(=O)COCCOCCCCOCCCCOCCOc2ccc(Nc3ncc(Br)c(NCCN(C)C(=O)C4CCC4)n3)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C55H77BrN8O10S/c1-38-49(75-37-60-38)40-15-13-39(14-16-40)33-58-51(67)48-32-43(65)35-64(48)53(69)46(55(2,3)4)31-44(66)36-73-28-27-71-25-8-6-23-70-24-7-9-26-72-29-30-74-45-19-17-42(18-20-45)61-54-59-34-47(56)50(62-54)57-21-22-63(5)52(68)41-11-10-12-41/h13-20,34,37,41,43,46,48,65H,6-12,21-33,35-36H2,1-5H3,(H,58,67)(H2,57,59,61,62)/t43-,46-,48+/m0/s1
• InChIKey: URZJAVBXMWWVEX-ODRIKCCQSA-N
• XLogP: 7.99
• TPSA: 215.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.24
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[(2R)-5-[2-[4-[4-[2-[4-[[5-bromo-4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]butoxy]butoxy]ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4S)-1-[(2R)-5-[2-[4-[4-[2-[4-[[5-bromo-4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]butoxy]butoxy]ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 159543387) is (2R,4S)-1-[(2R)-5-[2-[4-[4-[2-[4-[[5-bromo-4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]butoxy]butoxy]ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4S)-1-[(2R)-5-[2-[4-[4-[2-[4-[[5-bromo-4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]butoxy]butoxy]ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4S)-1-[(2R)-5-[2-[4-[4-[2-[4-[[5-bromo-4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]butoxy]butoxy]ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@H](CC(=O)COCCOCCCCOCCCCOCCOc2ccc(Nc3ncc(Br)c(NCCN(C)C(=O)C4CCC4)n3)cc2)C(C)(C)C)cc1.

What is the InChIKey of (2R,4S)-1-[(2R)-5-[2-[4-[4-[2-[4-[[5-bromo-4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]butoxy]butoxy]ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is URZJAVBXMWWVEX-ODRIKCCQSA-N. The full InChI is InChI=1S/C55H77BrN8O10S/c1-38-49(75-37-60-38)40-15-13-39(14-16-40)33-58-51(67)48-32-43(65)35-64(48)53(69)46(55(2,3)4)31-44(66)36-73-28-27-71-25-8-6-23-70-24-7-9-26-72-29-30-74-45-19-17-42(18-20-45)61-54-59-34-47(56)50(62-54)57-21-22-63(5)52(68)41-11-10-12-41/h13-20,34,37,41,43,46,48,65H,6-12,21-33,35-36H2,1-5H3,(H,58,67)(H2,57,59,61,62)/t43-,46-,48+/m0/s1.

What are the key properties of (2R,4S)-1-[(2R)-5-[2-[4-[4-[2-[4-[[5-bromo-4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]butoxy]butoxy]ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2R,4S)-1-[(2R)-5-[2-[4-[4-[2-[4-[[5-bromo-4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]butoxy]butoxy]ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1122.24 g/mol, XLogP of 7.99, 33 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-1-[(2R)-5-[2-[4-[4-[2-[4-[[5-bromo-4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]butoxy]butoxy]ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159543387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).