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

C38H52F3N7O7S2 — CID 122521792

About methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-(thietan-3-yl)acetyl]-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-(thietan-3-yl)acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate (PubChem CID 122521792) has the molecular formula C38H52F3N7O7S2 and a molecular weight of 840.00 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-(thietan-3-yl)acetyl]-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-(thietan-3-yl)acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate
• PubChem CID: 122521792
• Molecular Formula: C38H52F3N7O7S2
• Molecular Weight: 840.00 g/mol
• Exact Mass: 839.33
• 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-(thietan-3-yl)acetyl]-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)C2CSC2)OC(C)=O)n1
• InChI: InChI=1S/C38H52F3N7O7S2/c1-20(2)28(47(5)36(52)32(24-17-56-18-24)46-34(51)29-12-23-7-9-48(29)10-8-23)14-30(55-22(4)49)35-45-27(19-57-35)33(50)44-26(11-21(3)37(53)54-6)13-31-42-15-25(16-43-31)38(39,40)41/h15-16,19-21,23-24,26,28-30,32H,7-14,17-18H2,1-6H3,(H,44,50)(H,46,51)/t21-,26+,28+,29+,30+,32-/m0/s1
• InChIKey: AUCABTSAFATZPW-WOBMWDBLSA-N
• XLogP: 4.30
• TPSA: 173.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.00
LogP ≤ 5	4.30
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,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-(thietan-3-yl)acetyl]-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-(thietan-3-yl)acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate (CID 122521792) is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-(thietan-3-yl)acetyl]-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-(thietan-3-yl)acetyl]-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-(thietan-3-yl)acetyl]-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)C2CSC2)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-(thietan-3-yl)acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate?

The InChIKey is AUCABTSAFATZPW-WOBMWDBLSA-N. The full InChI is InChI=1S/C38H52F3N7O7S2/c1-20(2)28(47(5)36(52)32(24-17-56-18-24)46-34(51)29-12-23-7-9-48(29)10-8-23)14-30(55-22(4)49)35-45-27(19-57-35)33(50)44-26(11-21(3)37(53)54-6)13-31-42-15-25(16-43-31)38(39,40)41/h15-16,19-21,23-24,26,28-30,32H,7-14,17-18H2,1-6H3,(H,44,50)(H,46,51)/t21-,26+,28+,29+,30+,32-/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-(thietan-3-yl)acetyl]-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-(thietan-3-yl)acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate has a molecular weight of 840.00 g/mol, XLogP of 4.30, 17 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,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-(thietan-3-yl)acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate is sourced from PubChem (CID 122521792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).