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

C38H52F3N7O8S — CID 122521377

IUPACmethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate
SMILESCOC(=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)C2COC2)OC(C)=O)n1
InChIInChI=1S/C38H52F3N7O8S/c1-20(2)28(47(5)36(52)32(24-17-55-18-24)46-34(51)29-12-23-7-9-48(29)10-8-23)14-30(56-22(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
InChIKeyCJDWOCDYKCNZEZ-WOBMWDBLSA-N
MW823.94 g/mol
LogP3.59
Rot. Bonds17

About methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-(oxetan-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-(oxetan-3-yl)acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate (PubChem CID 122521377) has the molecular formula C38H52F3N7O8S and a molecular weight of 823.94 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-(oxetan-3-yl)acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate
PubChem CID122521377
Molecular FormulaC38H52F3N7O8S
Molecular Weight823.94 g/mol
Exact Mass823.36
IUPAC Namemethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate
SMILESCOC(=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)C2COC2)OC(C)=O)n1
InChIInChI=1S/C38H52F3N7O8S/c1-20(2)28(47(5)36(52)32(24-17-55-18-24)46-34(51)29-12-23-7-9-48(29)10-8-23)14-30(56-22(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
InChIKeyCJDWOCDYKCNZEZ-WOBMWDBLSA-N
XLogP3.59
TPSA182.25 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.94
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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

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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-(oxetan-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-(oxetan-3-yl)acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate (CID 122521377) is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-(oxetan-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-(oxetan-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-(oxetan-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)C2COC2)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-(oxetan-3-yl)acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate?
The InChIKey is CJDWOCDYKCNZEZ-WOBMWDBLSA-N. The full InChI is InChI=1S/C38H52F3N7O8S/c1-20(2)28(47(5)36(52)32(24-17-55-18-24)46-34(51)29-12-23-7-9-48(29)10-8-23)14-30(56-22(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-(oxetan-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-(oxetan-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 823.94 g/mol, XLogP of 3.59, 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-(oxetan-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 122521377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).