methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]acetyl]-methylamino]-4-methylpent-3-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate

C36H49F3N6O8S2 — CID 163639308

About methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]acetyl]-methylamino]-4-methylpent-3-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate

methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]acetyl]-methylamino]-4-methylpent-3-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate (PubChem CID 163639308) has the molecular formula C36H49F3N6O8S2 and a molecular weight of 814.95 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]acetyl]-methylamino]-4-methylpent-3-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]acetyl]-methylamino]-4-methylpent-3-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate
• PubChem CID: 163639308
• Molecular Formula: C36H49F3N6O8S2
• Molecular Weight: 814.95 g/mol
• Exact Mass: 814.30
• IUPAC Name: methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]acetyl]-methylamino]-4-methylpent-3-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate
• SMILES: COC(=O)[C@@H](C)C[C@H](Cc1nc(C(F)(F)F)cs1)NC(=O)c1csc([C@@H](CC(=C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]2COCCN2C)C2CCC2)OC(C)=O)n1
• InChI: InChI=1S/C36H49F3N6O8S2/c1-19(2)25(45(6)34(49)30(22-9-8-10-22)43-32(48)26-16-52-12-11-44(26)5)15-27(53-21(4)46)33-41-24(17-55-33)31(47)40-23(13-20(3)35(50)51-7)14-29-42-28(18-54-29)36(37,38)39/h17-18,20,22-23,26-27,30H,8-16H2,1-7H3,(H,40,47)(H,43,48)/t20-,23+,26+,27+,30-/m0/s1
• InChIKey: ICVAANLVLPNWEU-XWTLERFESA-N
• XLogP: 4.52
• TPSA: 169.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.95
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]acetyl]-methylamino]-4-methylpent-3-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate?

The IUPAC name of methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]acetyl]-methylamino]-4-methylpent-3-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate (CID 163639308) is methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]acetyl]-methylamino]-4-methylpent-3-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate.

What is the SMILES notation for methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]acetyl]-methylamino]-4-methylpent-3-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate?

The canonical SMILES for methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]acetyl]-methylamino]-4-methylpent-3-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate is COC(=O)[C@@H](C)C[C@H](Cc1nc(C(F)(F)F)cs1)NC(=O)c1csc([C@@H](CC(=C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]2COCCN2C)C2CCC2)OC(C)=O)n1.

What is the InChIKey of methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]acetyl]-methylamino]-4-methylpent-3-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate?

The InChIKey is ICVAANLVLPNWEU-XWTLERFESA-N. The full InChI is InChI=1S/C36H49F3N6O8S2/c1-19(2)25(45(6)34(49)30(22-9-8-10-22)43-32(48)26-16-52-12-11-44(26)5)15-27(53-21(4)46)33-41-24(17-55-33)31(47)40-23(13-20(3)35(50)51-7)14-29-42-28(18-54-29)36(37,38)39/h17-18,20,22-23,26-27,30H,8-16H2,1-7H3,(H,40,47)(H,43,48)/t20-,23+,26+,27+,30-/m0/s1.

What are the key properties of methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]acetyl]-methylamino]-4-methylpent-3-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate?

methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]acetyl]-methylamino]-4-methylpent-3-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate has a molecular weight of 814.95 g/mol, XLogP of 4.52, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]acetyl]-methylamino]-4-methylpent-3-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate is sourced from PubChem (CID 163639308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).