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

C51H61FN8O6S — CID 164846542

IUPAC(2S,4R)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(-c2c(C)noc2C)cc1N(CCCCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C)c1ccc(F)c(-n2ccnc2)c1
InChIInChI=1S/C51H61FN8O6S/c1-31-12-13-38(46-33(3)57-66-35(46)5)24-42(31)59(39-18-19-41(52)43(25-39)58-22-20-53-29-58)21-10-9-11-23-65-28-45(62)56-48(51(6,7)8)50(64)60-27-40(61)26-44(60)49(63)55-32(2)36-14-16-37(17-15-36)47-34(4)54-30-67-47/h12-20,22,24-25,29-30,32,40,44,48,61H,9-11,21,23,26-28H2,1-8H3,(H,55,63)(H,56,62)/t32-,40+,44-,48+/m0/s1
InChIKeyFRMGXFHYCZLPLP-YMLPUPNASA-N
MW933.16 g/mol
LogP8.72
Rot. Bonds18

About (2S,4R)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)pentoxy]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-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)pentoxy]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 164846542) has the molecular formula C51H61FN8O6S and a molecular weight of 933.16 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)pentoxy]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-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID164846542
Molecular FormulaC51H61FN8O6S
Molecular Weight933.16 g/mol
Exact Mass932.44
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(-c2c(C)noc2C)cc1N(CCCCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C)c1ccc(F)c(-n2ccnc2)c1
InChIInChI=1S/C51H61FN8O6S/c1-31-12-13-38(46-33(3)57-66-35(46)5)24-42(31)59(39-18-19-41(52)43(25-39)58-22-20-53-29-58)21-10-9-11-23-65-28-45(62)56-48(51(6,7)8)50(64)60-27-40(61)26-44(60)49(63)55-32(2)36-14-16-37(17-15-36)47-34(4)54-30-67-47/h12-20,22,24-25,29-30,32,40,44,48,61H,9-11,21,23,26-28H2,1-8H3,(H,55,63)(H,56,62)/t32-,40+,44-,48+/m0/s1
InChIKeyFRMGXFHYCZLPLP-YMLPUPNASA-N
XLogP8.72
TPSA167.95 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.16
LogP ≤ 58.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)pentoxy]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-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 164846542) is (2S,4R)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)pentoxy]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-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)pentoxy]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-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)pentoxy]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(CCCCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C)c1ccc(F)c(-n2ccnc2)c1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)pentoxy]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 FRMGXFHYCZLPLP-YMLPUPNASA-N. The full InChI is InChI=1S/C51H61FN8O6S/c1-31-12-13-38(46-33(3)57-66-35(46)5)24-42(31)59(39-18-19-41(52)43(25-39)58-22-20-53-29-58)21-10-9-11-23-65-28-45(62)56-48(51(6,7)8)50(64)60-27-40(61)26-44(60)49(63)55-32(2)36-14-16-37(17-15-36)47-34(4)54-30-67-47/h12-20,22,24-25,29-30,32,40,44,48,61H,9-11,21,23,26-28H2,1-8H3,(H,55,63)(H,56,62)/t32-,40+,44-,48+/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)pentoxy]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-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)pentoxy]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 933.16 g/mol, XLogP of 8.72, 18 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-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)pentoxy]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 164846542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).