(2S)-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]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C51H61FN8O5S — CID 166996346

IUPAC(2S)-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]-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)N1CCC[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C)c1ccc(F)c(-n2ccnc2)c1
InChIInChI=1S/C51H61FN8O5S/c1-32-14-15-39(46-34(3)57-65-36(46)5)27-43(32)59(40-20-21-41(52)44(28-40)58-25-22-53-30-58)23-10-9-11-26-64-29-45(61)56-48(51(6,7)8)50(63)60-24-12-13-42(60)49(62)55-33(2)37-16-18-38(19-17-37)47-35(4)54-31-66-47/h14-22,25,27-28,30-31,33,42,48H,9-13,23-24,26,29H2,1-8H3,(H,55,62)(H,56,61)/t33-,42-,48+/m0/s1
InChIKeyCGECZXXMQUZOOT-ZKCJPYQFSA-N
MW917.16 g/mol
LogP9.75
Rot. Bonds18

About (2S)-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]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S)-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]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166996346) has the molecular formula C51H61FN8O5S and a molecular weight of 917.16 g/mol. Its IUPAC name is (2S)-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]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-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]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID166996346
Molecular FormulaC51H61FN8O5S
Molecular Weight917.16 g/mol
Exact Mass916.45
IUPAC Name(2S)-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]-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)N1CCC[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C)c1ccc(F)c(-n2ccnc2)c1
InChIInChI=1S/C51H61FN8O5S/c1-32-14-15-39(46-34(3)57-65-36(46)5)27-43(32)59(40-20-21-41(52)44(28-40)58-25-22-53-30-58)23-10-9-11-26-64-29-45(61)56-48(51(6,7)8)50(63)60-24-12-13-42(60)49(62)55-33(2)37-16-18-38(19-17-37)47-35(4)54-31-66-47/h14-22,25,27-28,30-31,33,42,48H,9-13,23-24,26,29H2,1-8H3,(H,55,62)(H,56,61)/t33-,42-,48+/m0/s1
InChIKeyCGECZXXMQUZOOT-ZKCJPYQFSA-N
XLogP9.75
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.16
LogP ≤ 59.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-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]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-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]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-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]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166996346) is (2S)-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]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-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]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-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]-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)N1CCC[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)-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]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is CGECZXXMQUZOOT-ZKCJPYQFSA-N. The full InChI is InChI=1S/C51H61FN8O5S/c1-32-14-15-39(46-34(3)57-65-36(46)5)27-43(32)59(40-20-21-41(52)44(28-40)58-25-22-53-30-58)23-10-9-11-26-64-29-45(61)56-48(51(6,7)8)50(63)60-24-12-13-42(60)49(62)55-33(2)37-16-18-38(19-17-37)47-35(4)54-31-66-47/h14-22,25,27-28,30-31,33,42,48H,9-13,23-24,26,29H2,1-8H3,(H,55,62)(H,56,61)/t33-,42-,48+/m0/s1.
What are the key properties of (2S)-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]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S)-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]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 917.16 g/mol, XLogP of 9.75, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166996346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).