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

C47H61F3N8O8S — CID 166110998

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

N-[(2R)-1-[2-[1-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]-3-methoxypropan-2-yl]oxyethyl-ethylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 166110998) has the molecular formula C47H61F3N8O8S and a molecular weight of 955.11 g/mol. Its IUPAC name is N-[(2R)-1-[2-[1-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]-3-methoxypropan-2-yl]oxyethyl-ethylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[2-[1-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]-3-methoxypropan-2-yl]oxyethyl-ethylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
• PubChem CID: 166110998
• Molecular Formula: C47H61F3N8O8S
• Molecular Weight: 955.11 g/mol
• Exact Mass: 954.43
• IUPAC Name: N-[(2R)-1-[2-[1-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]-3-methoxypropan-2-yl]oxyethyl-ethylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
• SMILES: CCN(CCOC(COC)COc1cccc(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/C47H61F3N8O8S/c1-6-57(25-29(2)52-43(61)33-19-17-32(18-20-33)41-55-46(66-56-41)47(48,49)50)22-23-64-36(26-63-5)27-65-35-15-10-14-34(24-35)40(59)37-28-67-44(53-37)38-16-11-21-58(38)45(62)39(31-12-8-7-9-13-31)54-42(60)30(3)51-4/h10,14-15,17-20,24,28-31,36,38-39,51H,6-9,11-13,16,21-23,25-27H2,1-5H3,(H,52,61)(H,54,60)/t29-,30+,36?,38+,39+/m1/s1
• InChIKey: YFEYDCQYVDVTRD-JPCUHYQFSA-N
• XLogP: 6.33
• TPSA: 190.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.11
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-1-[2-[1-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]-3-methoxypropan-2-yl]oxyethyl-ethylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 166110998) is N-[(2R)-1-[2-[1-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]-3-methoxypropan-2-yl]oxyethyl-ethylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

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

The canonical SMILES for N-[(2R)-1-[2-[1-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]-3-methoxypropan-2-yl]oxyethyl-ethylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is CCN(CCOC(COC)COc1cccc(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-[2-[1-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]-3-methoxypropan-2-yl]oxyethyl-ethylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

The InChIKey is YFEYDCQYVDVTRD-JPCUHYQFSA-N. The full InChI is InChI=1S/C47H61F3N8O8S/c1-6-57(25-29(2)52-43(61)33-19-17-32(18-20-33)41-55-46(66-56-41)47(48,49)50)22-23-64-36(26-63-5)27-65-35-15-10-14-34(24-35)40(59)37-28-67-44(53-37)38-16-11-21-58(38)45(62)39(31-12-8-7-9-13-31)54-42(60)30(3)51-4/h10,14-15,17-20,24,28-31,36,38-39,51H,6-9,11-13,16,21-23,25-27H2,1-5H3,(H,52,61)(H,54,60)/t29-,30+,36?,38+,39+/m1/s1.

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

N-[(2R)-1-[2-[1-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]-3-methoxypropan-2-yl]oxyethyl-ethylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 955.11 g/mol, XLogP of 6.33, 23 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[2-[1-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]-3-methoxypropan-2-yl]oxyethyl-ethylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 166110998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).