methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-(oxetan-3-yl)-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoate

C39H56N6O8S — CID 160875238

About methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-(oxetan-3-yl)-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoate

methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-(oxetan-3-yl)-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoate (PubChem CID 160875238) has the molecular formula C39H56N6O8S and a molecular weight of 768.98 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-(oxetan-3-yl)-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoate.

Molecular Properties

• Compound Name: methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-(oxetan-3-yl)-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoate
• PubChem CID: 160875238
• Molecular Formula: C39H56N6O8S
• Molecular Weight: 768.98 g/mol
• Exact Mass: 768.39
• IUPAC Name: methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-(oxetan-3-yl)-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoate
• SMILES: COC(=O)[C@@H](C)C[C@H](Cc1ncc(C)cn1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]2CC3CCN2CC3)C2COC2)OC(C)=O)n1
• InChI: InChI=1S/C39H56N6O8S/c1-22(2)31(44(6)38(49)29(27-19-52-20-27)15-33(47)32-13-26-8-10-45(32)11-9-26)16-34(53-25(5)46)37-43-30(21-54-37)36(48)42-28(12-24(4)39(50)51-7)14-35-40-17-23(3)18-41-35/h17-18,21-22,24,26-29,31-32,34H,8-16,19-20H2,1-7H3,(H,42,48)/t24-,28+,29-,31+,32+,34+/m0/s1
• InChIKey: TYPFPAVVRINBME-QDPMORRLSA-N
• XLogP: 3.97
• TPSA: 170.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.98
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-(oxetan-3-yl)-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoate?

The IUPAC name of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-(oxetan-3-yl)-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoate (CID 160875238) is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-(oxetan-3-yl)-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoate.

What is the SMILES notation for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-(oxetan-3-yl)-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoate?

The canonical SMILES for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-(oxetan-3-yl)-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoate is COC(=O)[C@@H](C)C[C@H](Cc1ncc(C)cn1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]2CC3CCN2CC3)C2COC2)OC(C)=O)n1.

What is the InChIKey of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-(oxetan-3-yl)-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoate?

The InChIKey is TYPFPAVVRINBME-QDPMORRLSA-N. The full InChI is InChI=1S/C39H56N6O8S/c1-22(2)31(44(6)38(49)29(27-19-52-20-27)15-33(47)32-13-26-8-10-45(32)11-9-26)16-34(53-25(5)46)37-43-30(21-54-37)36(48)42-28(12-24(4)39(50)51-7)14-35-40-17-23(3)18-41-35/h17-18,21-22,24,26-29,31-32,34H,8-16,19-20H2,1-7H3,(H,42,48)/t24-,28+,29-,31+,32+,34+/m0/s1.

What are the key properties of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-(oxetan-3-yl)-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoate?

methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-(oxetan-3-yl)-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoate has a molecular weight of 768.98 g/mol, XLogP of 3.97, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-(oxetan-3-yl)-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoate is sourced from PubChem (CID 160875238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).