2-[[(2E,4E)-5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-2-methylhepta-2,4,6-trienoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid

C38H34F3N5O6 — CID 126690510

IUPAC2-[[(2E,4E)-5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-2-methylhepta-2,4,6-trienoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
SMILESC=C/C(=C\C=C(/C)C(=O)N(CC(=O)O)Cc1ccc(-c2noc(-c3cccc4c3ccn4C)n2)cc1)NC(=O)Cc1ccc(OC)cc1C(F)(F)F
InChIInChI=1S/C38H34F3N5O6/c1-5-27(42-33(47)19-26-14-16-28(51-4)20-31(26)38(39,40)41)15-9-23(2)37(50)46(22-34(48)49)21-24-10-12-25(13-11-24)35-43-36(52-44-35)30-7-6-8-32-29(30)17-18-45(32)3/h5-18,20H,1,19,21-22H2,2-4H3,(H,42,47)(H,48,49)/b23-9+,27-15+
InChIKeyPUGZEYPFMYOTHJ-VBTITXTQSA-N
MW713.71 g/mol
LogP6.71
Rot. Bonds13

About 2-[[(2E,4E)-5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-2-methylhepta-2,4,6-trienoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid

2-[[(2E,4E)-5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-2-methylhepta-2,4,6-trienoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (PubChem CID 126690510) has the molecular formula C38H34F3N5O6 and a molecular weight of 713.71 g/mol. Its IUPAC name is 2-[[(2E,4E)-5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-2-methylhepta-2,4,6-trienoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2E,4E)-5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-2-methylhepta-2,4,6-trienoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
PubChem CID126690510
Molecular FormulaC38H34F3N5O6
Molecular Weight713.71 g/mol
Exact Mass713.25
IUPAC Name2-[[(2E,4E)-5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-2-methylhepta-2,4,6-trienoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
SMILESC=C/C(=C\C=C(/C)C(=O)N(CC(=O)O)Cc1ccc(-c2noc(-c3cccc4c3ccn4C)n2)cc1)NC(=O)Cc1ccc(OC)cc1C(F)(F)F
InChIInChI=1S/C38H34F3N5O6/c1-5-27(42-33(47)19-26-14-16-28(51-4)20-31(26)38(39,40)41)15-9-23(2)37(50)46(22-34(48)49)21-24-10-12-25(13-11-24)35-43-36(52-44-35)30-7-6-8-32-29(30)17-18-45(32)3/h5-18,20H,1,19,21-22H2,2-4H3,(H,42,47)(H,48,49)/b23-9+,27-15+
InChIKeyPUGZEYPFMYOTHJ-VBTITXTQSA-N
XLogP6.71
TPSA139.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.71
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4E)-5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-2-methylhepta-2,4,6-trienoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[(2E,4E)-5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-2-methylhepta-2,4,6-trienoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (CID 126690510) is 2-[[(2E,4E)-5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-2-methylhepta-2,4,6-trienoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2E,4E)-5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-2-methylhepta-2,4,6-trienoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[(2E,4E)-5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-2-methylhepta-2,4,6-trienoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is C=C/C(=C\C=C(/C)C(=O)N(CC(=O)O)Cc1ccc(-c2noc(-c3cccc4c3ccn4C)n2)cc1)NC(=O)Cc1ccc(OC)cc1C(F)(F)F.
What is the InChIKey of 2-[[(2E,4E)-5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-2-methylhepta-2,4,6-trienoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
The InChIKey is PUGZEYPFMYOTHJ-VBTITXTQSA-N. The full InChI is InChI=1S/C38H34F3N5O6/c1-5-27(42-33(47)19-26-14-16-28(51-4)20-31(26)38(39,40)41)15-9-23(2)37(50)46(22-34(48)49)21-24-10-12-25(13-11-24)35-43-36(52-44-35)30-7-6-8-32-29(30)17-18-45(32)3/h5-18,20H,1,19,21-22H2,2-4H3,(H,42,47)(H,48,49)/b23-9+,27-15+.
What are the key properties of 2-[[(2E,4E)-5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-2-methylhepta-2,4,6-trienoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
2-[[(2E,4E)-5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-2-methylhepta-2,4,6-trienoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid has a molecular weight of 713.71 g/mol, XLogP of 6.71, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4E)-5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-2-methylhepta-2,4,6-trienoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 126690510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).