N-[(2R)-1-[5-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]pentyl-ethylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C46H59F3N8O6S — CID 166110996

About N-[(2R)-1-[5-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]pentyl-ethylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

N-[(2R)-1-[5-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]pentyl-ethylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 166110996) has the molecular formula C46H59F3N8O6S and a molecular weight of 909.09 g/mol. Its IUPAC name is N-[(2R)-1-[5-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]pentyl-ethylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[5-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]pentyl-ethylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
• PubChem CID: 166110996
• Molecular Formula: C46H59F3N8O6S
• Molecular Weight: 909.09 g/mol
• Exact Mass: 908.42
• IUPAC Name: N-[(2R)-1-[5-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]pentyl-ethylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
• SMILES: CCN(CCCCCOc1cccc(C(=O)c2csc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)n2)c1)C[C@@H](C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C46H59F3N8O6S/c1-5-56(27-29(2)51-42(60)33-21-19-32(20-22-33)40-54-45(63-55-40)46(47,48)49)23-10-7-11-25-62-35-17-12-16-34(26-35)39(58)36-28-64-43(52-36)37-18-13-24-57(37)44(61)38(31-14-8-6-9-15-31)53-41(59)30(3)50-4/h12,16-17,19-22,26,28-31,37-38,50H,5-11,13-15,18,23-25,27H2,1-4H3,(H,51,60)(H,53,59)/t29-,30+,37+,38+/m1/s1
• InChIKey: ZMDYCSNPBKCMKV-LTQLGMGYSA-N
• XLogP: 7.47
• TPSA: 171.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.09
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[5-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]pentyl-ethylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

The IUPAC name of N-[(2R)-1-[5-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]pentyl-ethylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 166110996) is N-[(2R)-1-[5-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]pentyl-ethylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

What is the SMILES notation for N-[(2R)-1-[5-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]pentyl-ethylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

The canonical SMILES for N-[(2R)-1-[5-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]pentyl-ethylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is CCN(CCCCCOc1cccc(C(=O)c2csc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)n2)c1)C[C@@H](C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1.

What is the InChIKey of N-[(2R)-1-[5-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]pentyl-ethylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

The InChIKey is ZMDYCSNPBKCMKV-LTQLGMGYSA-N. The full InChI is InChI=1S/C46H59F3N8O6S/c1-5-56(27-29(2)51-42(60)33-21-19-32(20-22-33)40-54-45(63-55-40)46(47,48)49)23-10-7-11-25-62-35-17-12-16-34(26-35)39(58)36-28-64-43(52-36)37-18-13-24-57(37)44(61)38(31-14-8-6-9-15-31)53-41(59)30(3)50-4/h12,16-17,19-22,26,28-31,37-38,50H,5-11,13-15,18,23-25,27H2,1-4H3,(H,51,60)(H,53,59)/t29-,30+,37+,38+/m1/s1.

What are the key properties of N-[(2R)-1-[5-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]pentyl-ethylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

N-[(2R)-1-[5-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]pentyl-ethylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 909.09 g/mol, XLogP of 7.47, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[5-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]pentyl-ethylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 166110996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).