methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate

C36H50F3N7O7S — CID 122521672

IUPACmethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-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)C2(NC(=O)[C@H]3CCCCN3C)CC2)OC(C)=O)n1
InChIInChI=1S/C36H50F3N7O7S/c1-20(2)27(46(6)34(51)35(11-12-35)44-31(49)26-10-8-9-13-45(26)5)16-28(53-22(4)47)32-43-25(19-54-32)30(48)42-24(14-21(3)33(50)52-7)15-29-40-17-23(18-41-29)36(37,38)39/h17-21,24,26-28H,8-16H2,1-7H3,(H,42,48)(H,44,49)/t21-,24+,26+,27+,28+/m0/s1
InChIKeyZFYIEYVSQLBRJF-AKKXYWFWSA-N
MW781.90 g/mol
LogP4.10
Rot. Bonds16

About methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate

methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate (PubChem CID 122521672) has the molecular formula C36H50F3N7O7S and a molecular weight of 781.90 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-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-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate
PubChem CID122521672
Molecular FormulaC36H50F3N7O7S
Molecular Weight781.90 g/mol
Exact Mass781.34
IUPAC Namemethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-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)C2(NC(=O)[C@H]3CCCCN3C)CC2)OC(C)=O)n1
InChIInChI=1S/C36H50F3N7O7S/c1-20(2)27(46(6)34(51)35(11-12-35)44-31(49)26-10-8-9-13-45(26)5)16-28(53-22(4)47)32-43-25(19-54-32)30(48)42-24(14-21(3)33(50)52-7)15-29-40-17-23(18-41-29)36(37,38)39/h17-21,24,26-28H,8-16H2,1-7H3,(H,42,48)(H,44,49)/t21-,24+,26+,27+,28+/m0/s1
InChIKeyZFYIEYVSQLBRJF-AKKXYWFWSA-N
XLogP4.10
TPSA173.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.90
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-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-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-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-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate (CID 122521672) is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-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-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-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-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-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)C2(NC(=O)[C@H]3CCCCN3C)CC2)OC(C)=O)n1.
What is the InChIKey of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate?
The InChIKey is ZFYIEYVSQLBRJF-AKKXYWFWSA-N. The full InChI is InChI=1S/C36H50F3N7O7S/c1-20(2)27(46(6)34(51)35(11-12-35)44-31(49)26-10-8-9-13-45(26)5)16-28(53-22(4)47)32-43-25(19-54-32)30(48)42-24(14-21(3)33(50)52-7)15-29-40-17-23(18-41-29)36(37,38)39/h17-21,24,26-28H,8-16H2,1-7H3,(H,42,48)(H,44,49)/t21-,24+,26+,27+,28+/m0/s1.
What are the key properties of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate?
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate has a molecular weight of 781.90 g/mol, XLogP of 4.10, 16 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-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate is sourced from PubChem (CID 122521672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).