3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid

C38H38FN5O6 — CID 58032270

IUPAC3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid
SMILESCC(C)c1ccc(-c2ccc(NC(=O)NC(Cc3ccc(-c4noc(-c5ccc(CC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)nc2)cc1
InChIInChI=1S/C38H38FN5O6/c1-22(2)25-11-13-26(14-12-25)28-15-17-32(40-21-28)42-37(48)41-31(36(46)47)19-24-8-16-29(30(39)18-24)34-43-35(50-44-34)27-9-6-23(7-10-27)20-33(45)49-38(3,4)5/h6-18,21-22,31H,19-20H2,1-5H3,(H,46,47)(H2,40,41,42,48)
InChIKeyNDPFQKLLRKVCFS-UHFFFAOYSA-N
MW679.75 g/mol
LogP7.43
Rot. Bonds11

About 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid

3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid (PubChem CID 58032270) has the molecular formula C38H38FN5O6 and a molecular weight of 679.75 g/mol. Its IUPAC name is 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid
PubChem CID58032270
Molecular FormulaC38H38FN5O6
Molecular Weight679.75 g/mol
Exact Mass679.28
IUPAC Name3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid
SMILESCC(C)c1ccc(-c2ccc(NC(=O)NC(Cc3ccc(-c4noc(-c5ccc(CC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)nc2)cc1
InChIInChI=1S/C38H38FN5O6/c1-22(2)25-11-13-26(14-12-25)28-15-17-32(40-21-28)42-37(48)41-31(36(46)47)19-24-8-16-29(30(39)18-24)34-43-35(50-44-34)27-9-6-23(7-10-27)20-33(45)49-38(3,4)5/h6-18,21-22,31H,19-20H2,1-5H3,(H,46,47)(H2,40,41,42,48)
InChIKeyNDPFQKLLRKVCFS-UHFFFAOYSA-N
XLogP7.43
TPSA156.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.75
LogP ≤ 57.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid with MolForge

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Related Compounds

4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(5-methylpyridin-2-yl)benzamide
CID 50828876
4-[[(2S)-2-[3-[2-(2-methoxyethylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid
CID 45783372
N-(4-methyl-2-pyridinyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50829216
3-[5-[4-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine
CID 11152175
3-[5-(4-cyclopentyl-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine
CID 11186785
3-[5-[4-(3-fluoro-2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine
CID 11199189
3-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]-N-(2-fluoroethyl)pyridin-2-amine
CID 11268602
N-methyl-3-[5-[4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine
CID 11349989
1-[2-Fluoro-4-[3-[2-(methylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]-2-methylpropan-1-one
CID 11484576
N-methyl-3-[5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine
CID 11773836
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[(pyridin-2-ylamino)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]phenyl]propanoic acid
CID 24872071
1-[[4-[5-(3-Fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-oxo-2-(pyridin-2-ylamino)ethoxy]carbonylpiperidine-4-carboxylic acid
CID 25128030

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid (CID 58032270) is 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid is CC(C)c1ccc(-c2ccc(NC(=O)NC(Cc3ccc(-c4noc(-c5ccc(CC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)nc2)cc1.
What is the InChIKey of 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid?
The InChIKey is NDPFQKLLRKVCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38FN5O6/c1-22(2)25-11-13-26(14-12-25)28-15-17-32(40-21-28)42-37(48)41-31(36(46)47)19-24-8-16-29(30(39)18-24)34-43-35(50-44-34)27-9-6-23(7-10-27)20-33(45)49-38(3,4)5/h6-18,21-22,31H,19-20H2,1-5H3,(H,46,47)(H2,40,41,42,48).
What are the key properties of 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid?
3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid has a molecular weight of 679.75 g/mol, XLogP of 7.43, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 58032270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).