(2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C55H77N9O9S — CID 156600932

About (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 156600932) has the molecular formula C55H77N9O9S and a molecular weight of 1040.34 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 156600932
• Molecular Formula: C55H77N9O9S
• Molecular Weight: 1040.34 g/mol
• Exact Mass: 1039.56
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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](NC(=O)COCCCOCCCCOCCCOc2ccc(Nc3ncc(C4CC4)c(NCCN(C)C(=O)C4CCC4)n3)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C55H77N9O9S/c1-37-48(74-36-59-37)40-15-13-38(14-16-40)32-57-51(67)46-31-43(65)34-64(46)53(69)49(55(2,3)4)61-47(66)35-72-29-9-27-70-25-6-7-26-71-28-10-30-73-44-21-19-42(20-22-44)60-54-58-33-45(39-17-18-39)50(62-54)56-23-24-63(5)52(68)41-11-8-12-41/h13-16,19-22,33,36,39,41,43,46,49,65H,6-12,17-18,23-32,34-35H2,1-5H3,(H,57,67)(H,61,66)(H2,56,58,60,62)/t43-,46+,49-/m1/s1
• InChIKey: KYHLFEPNRQBFFK-YWIAGSDQSA-N
• XLogP: 7.00
• TPSA: 218.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.34
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 156600932) is (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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](NC(=O)COCCCOCCCCOCCCOc2ccc(Nc3ncc(C4CC4)c(NCCN(C)C(=O)C4CCC4)n3)cc2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is KYHLFEPNRQBFFK-YWIAGSDQSA-N. The full InChI is InChI=1S/C55H77N9O9S/c1-37-48(74-36-59-37)40-15-13-38(14-16-40)32-57-51(67)46-31-43(65)34-64(46)53(69)49(55(2,3)4)61-47(66)35-72-29-9-27-70-25-6-7-26-71-28-10-30-73-44-21-19-42(20-22-44)60-54-58-33-45(39-17-18-39)50(62-54)56-23-24-63(5)52(68)41-11-8-12-41/h13-16,19-22,33,36,39,41,43,46,49,65H,6-12,17-18,23-32,34-35H2,1-5H3,(H,57,67)(H,61,66)(H2,56,58,60,62)/t43-,46+,49-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1040.34 g/mol, XLogP of 7.00, 30 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156600932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).