(2S,4R)-1-[(2S)-2-[[2-[3-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C52H55FN8O6S — CID 164606679

About (2S,4R)-1-[(2S)-2-[[2-[3-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[3-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 164606679) has the molecular formula C52H55FN8O6S and a molecular weight of 939.13 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[3-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[3-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 164606679
• Molecular Formula: C52H55FN8O6S
• Molecular Weight: 939.13 g/mol
• Exact Mass: 938.39
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[3-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccc(-c2c(C)noc2C)cc1N(c1cccc(OCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)c1)c1ccc(F)c(-n2ccnc2)c1
• InChI: InChI=1S/C52H55FN8O6S/c1-30-12-13-37(47-32(3)58-67-34(47)5)22-43(30)61(39-18-19-42(53)44(24-39)59-21-20-54-28-59)38-10-9-11-41(23-38)66-27-46(63)57-49(52(6,7)8)51(65)60-26-40(62)25-45(60)50(64)56-31(2)35-14-16-36(17-15-35)48-33(4)55-29-68-48/h9-24,28-29,31,40,45,49,62H,25-27H2,1-8H3,(H,56,64)(H,57,63)/t31-,40+,45-,49+/m0/s1
• InChIKey: BMXSRYNMNMZTMJ-PWNZOARWSA-N
• XLogP: 9.24
• TPSA: 167.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.13
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[3-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[3-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 164606679) is (2S,4R)-1-[(2S)-2-[[2-[3-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[3-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[3-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ccc(-c2c(C)noc2C)cc1N(c1cccc(OCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)c1)c1ccc(F)c(-n2ccnc2)c1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[3-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is BMXSRYNMNMZTMJ-PWNZOARWSA-N. The full InChI is InChI=1S/C52H55FN8O6S/c1-30-12-13-37(47-32(3)58-67-34(47)5)22-43(30)61(39-18-19-42(53)44(24-39)59-21-20-54-28-59)38-10-9-11-41(23-38)66-27-46(63)57-49(52(6,7)8)51(65)60-26-40(62)25-45(60)50(64)56-31(2)35-14-16-36(17-15-35)48-33(4)55-29-68-48/h9-24,28-29,31,40,45,49,62H,25-27H2,1-8H3,(H,56,64)(H,57,63)/t31-,40+,45-,49+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[3-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[3-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 939.13 g/mol, XLogP of 9.24, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[3-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 164606679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).