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

C52H61F3N8O5S — CID 166996461

About (2S)-1-[(2S)-2-[[2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]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-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166996461) has the molecular formula C52H61F3N8O5S and a molecular weight of 967.17 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-imidazol-1-yl-3-(trifluoromethyl)anilino]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-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 166996461
• Molecular Formula: C52H61F3N8O5S
• Molecular Weight: 967.17 g/mol
• Exact Mass: 966.44
• IUPAC Name: (2S)-1-[(2S)-2-[[2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: 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(-n2ccnc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C52H61F3N8O5S/c1-32-14-15-39(46-34(3)60-68-36(46)5)27-44(32)62(40-20-21-42(61-25-22-56-30-61)41(28-40)52(53,54)55)23-10-9-11-26-67-29-45(64)59-48(51(6,7)8)50(66)63-24-12-13-43(63)49(65)58-33(2)37-16-18-38(19-17-37)47-35(4)57-31-69-47/h14-22,25,27-28,30-31,33,43,48H,9-13,23-24,26,29H2,1-8H3,(H,58,65)(H,59,64)/t33-,43-,48+/m0/s1
• InChIKey: JBGHIJJPPNSDHW-IOLMNHQTSA-N
• XLogP: 10.63
• TPSA: 147.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.17
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

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-imidazol-1-yl-3-(trifluoromethyl)anilino]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-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166996461) is (2S)-1-[(2S)-2-[[2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]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-imidazol-1-yl-3-(trifluoromethyl)anilino]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-imidazol-1-yl-3-(trifluoromethyl)anilino]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(-n2ccnc2)c(C(F)(F)F)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-imidazol-1-yl-3-(trifluoromethyl)anilino]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 JBGHIJJPPNSDHW-IOLMNHQTSA-N. The full InChI is InChI=1S/C52H61F3N8O5S/c1-32-14-15-39(46-34(3)60-68-36(46)5)27-44(32)62(40-20-21-42(61-25-22-56-30-61)41(28-40)52(53,54)55)23-10-9-11-26-67-29-45(64)59-48(51(6,7)8)50(66)63-24-12-13-43(63)49(65)58-33(2)37-16-18-38(19-17-37)47-35(4)57-31-69-47/h14-22,25,27-28,30-31,33,43,48H,9-13,23-24,26,29H2,1-8H3,(H,58,65)(H,59,64)/t33-,43-,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-imidazol-1-yl-3-(trifluoromethyl)anilino]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-imidazol-1-yl-3-(trifluoromethyl)anilino]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 967.17 g/mol, XLogP of 10.63, 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-imidazol-1-yl-3-(trifluoromethyl)anilino]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 166996461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).