methyl 2-[[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]-2-methylpropanoate

C28H28ClF6N5O6 — CID 56932613

IUPACmethyl 2-[[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)[C@](C)(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H28ClF6N5O6/c1-25(2,23(44)46-4)37-22(43)26(3,16-6-5-7-17(12-16)27(30,31)32)36-20(42)14-40-24(45)39(13-19(41)28(33,34)35)21(38-40)15-8-10-18(29)11-9-15/h5-12,19,41H,13-14H2,1-4H3,(H,36,42)(H,37,43)/t19-,26+/m0/s1
InChIKeyDERYMADHFDMKCC-AFMDSPMNSA-N
MW680.00 g/mol
LogP3.41
Rot. Bonds10

About methyl 2-[[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]-2-methylpropanoate

methyl 2-[[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]-2-methylpropanoate (PubChem CID 56932613) has the molecular formula C28H28ClF6N5O6 and a molecular weight of 680.00 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]-2-methylpropanoate
PubChem CID56932613
Molecular FormulaC28H28ClF6N5O6
Molecular Weight680.00 g/mol
Exact Mass679.16
IUPAC Namemethyl 2-[[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)[C@](C)(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H28ClF6N5O6/c1-25(2,23(44)46-4)37-22(43)26(3,16-6-5-7-17(12-16)27(30,31)32)36-20(42)14-40-24(45)39(13-19(41)28(33,34)35)21(38-40)15-8-10-18(29)11-9-15/h5-12,19,41H,13-14H2,1-4H3,(H,36,42)(H,37,43)/t19-,26+/m0/s1
InChIKeyDERYMADHFDMKCC-AFMDSPMNSA-N
XLogP3.41
TPSA144.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.00
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]-2-methylpropanoate (CID 56932613) is methyl 2-[[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]-2-methylpropanoate is COC(=O)C(C)(C)NC(=O)[C@](C)(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]-2-methylpropanoate?
The InChIKey is DERYMADHFDMKCC-AFMDSPMNSA-N. The full InChI is InChI=1S/C28H28ClF6N5O6/c1-25(2,23(44)46-4)37-22(43)26(3,16-6-5-7-17(12-16)27(30,31)32)36-20(42)14-40-24(45)39(13-19(41)28(33,34)35)21(38-40)15-8-10-18(29)11-9-15/h5-12,19,41H,13-14H2,1-4H3,(H,36,42)(H,37,43)/t19-,26+/m0/s1.
What are the key properties of methyl 2-[[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]-2-methylpropanoate?
methyl 2-[[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]-2-methylpropanoate has a molecular weight of 680.00 g/mol, XLogP of 3.41, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 56932613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).