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

C53H72F3N9O9S — CID 156600924

IUPAC(2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-(trifluoromethyl)pyrimidin-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
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCOCCCOc2ccc(Nc3ncc(C(F)(F)F)c(NCCN(C)C(=O)C4CCC4)n3)cc2)C(C)(C)C)cc1
InChIInChI=1S/C53H72F3N9O9S/c1-35-45(75-34-60-35)37-15-13-36(14-16-37)30-58-48(68)43-29-40(66)32-65(43)50(70)46(52(2,3)4)62-44(67)33-73-27-9-25-71-23-6-7-24-72-26-10-28-74-41-19-17-39(18-20-41)61-51-59-31-42(53(54,55)56)47(63-51)57-21-22-64(5)49(69)38-11-8-12-38/h13-20,31,34,38,40,43,46,66H,6-12,21-30,32-33H2,1-5H3,(H,58,68)(H,62,67)(H2,57,59,61,63)/t40-,43+,46-/m1/s1
InChIKeyLKLXDZLUSNYCEJ-PPZGWQTASA-N
MW1068.27 g/mol
LogP7.14
Rot. Bonds29

About (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-(trifluoromethyl)pyrimidin-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-(trifluoromethyl)pyrimidin-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 156600924) has the molecular formula C53H72F3N9O9S and a molecular weight of 1068.27 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-(trifluoromethyl)pyrimidin-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-(trifluoromethyl)pyrimidin-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 CID156600924
Molecular FormulaC53H72F3N9O9S
Molecular Weight1068.27 g/mol
Exact Mass1067.51
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-(trifluoromethyl)pyrimidin-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
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCOCCCOc2ccc(Nc3ncc(C(F)(F)F)c(NCCN(C)C(=O)C4CCC4)n3)cc2)C(C)(C)C)cc1
InChIInChI=1S/C53H72F3N9O9S/c1-35-45(75-34-60-35)37-15-13-36(14-16-37)30-58-48(68)43-29-40(66)32-65(43)50(70)46(52(2,3)4)62-44(67)33-73-27-9-25-71-23-6-7-24-72-26-10-28-74-41-19-17-39(18-20-41)61-51-59-31-42(53(54,55)56)47(63-51)57-21-22-64(5)49(69)38-11-8-12-38/h13-20,31,34,38,40,43,46,66H,6-12,21-30,32-33H2,1-5H3,(H,58,68)(H,62,67)(H2,57,59,61,63)/t40-,43+,46-/m1/s1
InChIKeyLKLXDZLUSNYCEJ-PPZGWQTASA-N
XLogP7.14
TPSA218.70 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.27
LogP ≤ 57.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-(trifluoromethyl)pyrimidin-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 with MolForge

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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-(trifluoromethyl)pyrimidin-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-(trifluoromethyl)pyrimidin-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 156600924) is (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-(trifluoromethyl)pyrimidin-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-(trifluoromethyl)pyrimidin-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-(trifluoromethyl)pyrimidin-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(C(F)(F)F)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-(trifluoromethyl)pyrimidin-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 LKLXDZLUSNYCEJ-PPZGWQTASA-N. The full InChI is InChI=1S/C53H72F3N9O9S/c1-35-45(75-34-60-35)37-15-13-36(14-16-37)30-58-48(68)43-29-40(66)32-65(43)50(70)46(52(2,3)4)62-44(67)33-73-27-9-25-71-23-6-7-24-72-26-10-28-74-41-19-17-39(18-20-41)61-51-59-31-42(53(54,55)56)47(63-51)57-21-22-64(5)49(69)38-11-8-12-38/h13-20,31,34,38,40,43,46,66H,6-12,21-30,32-33H2,1-5H3,(H,58,68)(H,62,67)(H2,57,59,61,63)/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-(trifluoromethyl)pyrimidin-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-(trifluoromethyl)pyrimidin-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 1068.27 g/mol, XLogP of 7.14, 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-(trifluoromethyl)pyrimidin-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 156600924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).