(2S,4R)-1-[(2S)-2-[[2-[2-[2-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C44H53F3IN7O8S — CID 162504428

IUPAC(2S,4R)-1-[(2S)-2-[[2-[2-[2-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]ethoxy]ethoxy]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)COCCOCCNCCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C(C)(C)C)cc1
InChIInChI=1S/C44H53F3IN7O8S/c1-26-39(64-25-51-26)28-8-6-27(7-9-28)22-50-42(59)35-21-30(56)23-55(35)43(60)40(44(2,3)4)53-36(57)24-62-19-18-61-17-15-49-14-5-16-63-54-41(58)31-11-12-32(45)37(47)38(31)52-34-13-10-29(48)20-33(34)46/h6-13,20,25,30,35,40,49,52,56H,5,14-19,21-24H2,1-4H3,(H,50,59)(H,53,57)(H,54,58)/t30-,35+,40-/m1/s1
InChIKeyCRNDTESOFYODGS-LMKVZTAHSA-N
MW1023.91 g/mol
LogP5.37
Rot. Bonds22

About (2S,4R)-1-[(2S)-2-[[2-[2-[2-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]ethoxy]ethoxy]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-[2-[2-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 162504428) has the molecular formula C44H53F3IN7O8S and a molecular weight of 1023.91 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]ethoxy]ethoxy]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-[2-[2-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID162504428
Molecular FormulaC44H53F3IN7O8S
Molecular Weight1023.91 g/mol
Exact Mass1023.27
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[2-[2-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]ethoxy]ethoxy]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)COCCOCCNCCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C(C)(C)C)cc1
InChIInChI=1S/C44H53F3IN7O8S/c1-26-39(64-25-51-26)28-8-6-27(7-9-28)22-50-42(59)35-21-30(56)23-55(35)43(60)40(44(2,3)4)53-36(57)24-62-19-18-61-17-15-49-14-5-16-63-54-41(58)31-11-12-32(45)37(47)38(31)52-34-13-10-29(48)20-33(34)46/h6-13,20,25,30,35,40,49,52,56H,5,14-19,21-24H2,1-4H3,(H,50,59)(H,53,57)(H,54,58)/t30-,35+,40-/m1/s1
InChIKeyCRNDTESOFYODGS-LMKVZTAHSA-N
XLogP5.37
TPSA192.48 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001023.91
LogP ≤ 55.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]ethoxy]ethoxy]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-[2-[2-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 162504428) is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]ethoxy]ethoxy]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-[2-[2-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]ethoxy]ethoxy]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-[2-[2-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]ethoxy]ethoxy]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)COCCOCCNCCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is CRNDTESOFYODGS-LMKVZTAHSA-N. The full InChI is InChI=1S/C44H53F3IN7O8S/c1-26-39(64-25-51-26)28-8-6-27(7-9-28)22-50-42(59)35-21-30(56)23-55(35)43(60)40(44(2,3)4)53-36(57)24-62-19-18-61-17-15-49-14-5-16-63-54-41(58)31-11-12-32(45)37(47)38(31)52-34-13-10-29(48)20-33(34)46/h6-13,20,25,30,35,40,49,52,56H,5,14-19,21-24H2,1-4H3,(H,50,59)(H,53,57)(H,54,58)/t30-,35+,40-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]ethoxy]ethoxy]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-[2-[2-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]ethoxy]ethoxy]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 1023.91 g/mol, XLogP of 5.37, 22 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]ethoxy]ethoxy]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 162504428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).