methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-cyclobutylacetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate

C39H54F3N7O7S — CID 122521391

About methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-cyclobutylacetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate

methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-cyclobutylacetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate (PubChem CID 122521391) has the molecular formula C39H54F3N7O7S and a molecular weight of 821.96 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-cyclobutylacetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-cyclobutylacetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate
• PubChem CID: 122521391
• Molecular Formula: C39H54F3N7O7S
• Molecular Weight: 821.96 g/mol
• Exact Mass: 821.38
• IUPAC Name: methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-cyclobutylacetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate
• SMILES: COC(=O)[C@@H](C)C[C@H](Cc1ncc(C(F)(F)F)cn1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]2CC3CCN2CC3)C2CCC2)OC(C)=O)n1
• InChI: InChI=1S/C39H54F3N7O7S/c1-21(2)29(48(5)37(53)33(25-8-7-9-25)47-35(52)30-15-24-10-12-49(30)13-11-24)17-31(56-23(4)50)36-46-28(20-57-36)34(51)45-27(14-22(3)38(54)55-6)16-32-43-18-26(19-44-32)39(40,41)42/h18-22,24-25,27,29-31,33H,7-17H2,1-6H3,(H,45,51)(H,47,52)/t22-,27+,29+,30+,31+,33-/m0/s1
• InChIKey: PVAMNOJFNDDPHW-UUZCVGFISA-N
• XLogP: 4.74
• TPSA: 173.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.96
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-cyclobutylacetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate?

The IUPAC name of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-cyclobutylacetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate (CID 122521391) is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-cyclobutylacetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate.

What is the SMILES notation for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-cyclobutylacetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate?

The canonical SMILES for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-cyclobutylacetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate is COC(=O)[C@@H](C)C[C@H](Cc1ncc(C(F)(F)F)cn1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]2CC3CCN2CC3)C2CCC2)OC(C)=O)n1.

What is the InChIKey of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-cyclobutylacetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate?

The InChIKey is PVAMNOJFNDDPHW-UUZCVGFISA-N. The full InChI is InChI=1S/C39H54F3N7O7S/c1-21(2)29(48(5)37(53)33(25-8-7-9-25)47-35(52)30-15-24-10-12-49(30)13-11-24)17-31(56-23(4)50)36-46-28(20-57-36)34(51)45-27(14-22(3)38(54)55-6)16-32-43-18-26(19-44-32)39(40,41)42/h18-22,24-25,27,29-31,33H,7-17H2,1-6H3,(H,45,51)(H,47,52)/t22-,27+,29+,30+,31+,33-/m0/s1.

What are the key properties of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-cyclobutylacetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate?

methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-cyclobutylacetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate has a molecular weight of 821.96 g/mol, XLogP of 4.74, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-cyclobutylacetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate is sourced from PubChem (CID 122521391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).