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

C52H72IN9O9S — CID 156600927

About (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-iodopyrimidin-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-iodopyrimidin-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 156600927) has the molecular formula C52H72IN9O9S and a molecular weight of 1126.17 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-iodopyrimidin-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-iodopyrimidin-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: 156600927
• Molecular Formula: C52H72IN9O9S
• Molecular Weight: 1126.17 g/mol
• Exact Mass: 1125.42
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-iodopyrimidin-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(I)c(NCCN(C)C(=O)C4CCC4)n3)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C52H72IN9O9S/c1-35-45(72-34-57-35)37-15-13-36(14-16-37)30-55-48(65)43-29-40(63)32-62(43)50(67)46(52(2,3)4)59-44(64)33-70-27-9-25-68-23-6-7-24-69-26-10-28-71-41-19-17-39(18-20-41)58-51-56-31-42(53)47(60-51)54-21-22-61(5)49(66)38-11-8-12-38/h13-20,31,34,38,40,43,46,63H,6-12,21-30,32-33H2,1-5H3,(H,55,65)(H,59,64)(H2,54,56,58,60)/t40-,43+,46-/m1/s1
• InChIKey: YBFBUZSEMDFXJF-PPZGWQTASA-N
• XLogP: 6.73
• TPSA: 218.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.17
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-iodopyrimidin-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-iodopyrimidin-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 156600927) is (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-iodopyrimidin-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-iodopyrimidin-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-iodopyrimidin-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(I)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-iodopyrimidin-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 YBFBUZSEMDFXJF-PPZGWQTASA-N. The full InChI is InChI=1S/C52H72IN9O9S/c1-35-45(72-34-57-35)37-15-13-36(14-16-37)30-55-48(65)43-29-40(63)32-62(43)50(67)46(52(2,3)4)59-44(64)33-70-27-9-25-68-23-6-7-24-69-26-10-28-71-41-19-17-39(18-20-41)58-51-56-31-42(53)47(60-51)54-21-22-61(5)49(66)38-11-8-12-38/h13-20,31,34,38,40,43,46,63H,6-12,21-30,32-33H2,1-5H3,(H,55,65)(H,59,64)(H2,54,56,58,60)/t40-,43+,46-/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-iodopyrimidin-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-iodopyrimidin-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 1126.17 g/mol, XLogP of 6.73, 29 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-iodopyrimidin-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 156600927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).