(2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-cyclobutylpyrimidin-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

C56H79N9O9S — CID 156600926

About (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-cyclobutylpyrimidin-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-cyclobutylpyrimidin-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 156600926) has the molecular formula C56H79N9O9S and a molecular weight of 1054.37 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-cyclobutylpyrimidin-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-cyclobutylpyrimidin-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: 156600926
• Molecular Formula: C56H79N9O9S
• Molecular Weight: 1054.37 g/mol
• Exact Mass: 1053.57
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-cyclobutylpyrimidin-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(C4CCC4)c(NCCN(C)C(=O)C4CCC4)n3)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C56H79N9O9S/c1-38-49(75-37-60-38)41-18-16-39(17-19-41)33-58-52(68)47-32-44(66)35-65(47)54(70)50(56(2,3)4)62-48(67)36-73-30-10-28-71-26-6-7-27-72-29-11-31-74-45-22-20-43(21-23-45)61-55-59-34-46(40-12-8-13-40)51(63-55)57-24-25-64(5)53(69)42-14-9-15-42/h16-23,34,37,40,42,44,47,50,66H,6-15,24-33,35-36H2,1-5H3,(H,58,68)(H,62,67)(H2,57,59,61,63)/t44-,47+,50-/m1/s1
• InChIKey: CDCARXBNKMCYLR-PNADFZFASA-N
• XLogP: 7.39
• TPSA: 218.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.37
LogP ≤ 5	7.39
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-cyclobutylpyrimidin-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-cyclobutylpyrimidin-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 156600926) is (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-cyclobutylpyrimidin-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-cyclobutylpyrimidin-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-cyclobutylpyrimidin-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(C4CCC4)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-cyclobutylpyrimidin-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 CDCARXBNKMCYLR-PNADFZFASA-N. The full InChI is InChI=1S/C56H79N9O9S/c1-38-49(75-37-60-38)41-18-16-39(17-19-41)33-58-52(68)47-32-44(66)35-65(47)54(70)50(56(2,3)4)62-48(67)36-73-30-10-28-71-26-6-7-27-72-29-11-31-74-45-22-20-43(21-23-45)61-55-59-34-46(40-12-8-13-40)51(63-55)57-24-25-64(5)53(69)42-14-9-15-42/h16-23,34,37,40,42,44,47,50,66H,6-15,24-33,35-36H2,1-5H3,(H,58,68)(H,62,67)(H2,57,59,61,63)/t44-,47+,50-/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-cyclobutylpyrimidin-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-cyclobutylpyrimidin-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 1054.37 g/mol, XLogP of 7.39, 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-cyclobutylpyrimidin-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 156600926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).