3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]propanoic acid

C35H39FN6O6 — CID 53374610

IUPAC3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]propanoic acid
SMILESCc1ccc(CN2CCN(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)CC2)cc1
InChIInChI=1S/C35H39FN6O6/c1-22-5-7-23(8-6-22)21-41-15-17-42(18-16-41)33(45)38-29(32(43)44)20-24-9-14-27(28(36)19-24)30-39-31(48-40-30)25-10-12-26(13-11-25)37-34(46)47-35(2,3)4/h5-14,19,29H,15-18,20-21H2,1-4H3,(H,37,46)(H,38,45)(H,43,44)
InChIKeyXLBBSANWOHFEAI-UHFFFAOYSA-N
MW658.73 g/mol
LogP5.72
Rot. Bonds9

About 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]propanoic acid

3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]propanoic acid (PubChem CID 53374610) has the molecular formula C35H39FN6O6 and a molecular weight of 658.73 g/mol. Its IUPAC name is 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]propanoic acid
PubChem CID53374610
Molecular FormulaC35H39FN6O6
Molecular Weight658.73 g/mol
Exact Mass658.29
IUPAC Name3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]propanoic acid
SMILESCc1ccc(CN2CCN(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)CC2)cc1
InChIInChI=1S/C35H39FN6O6/c1-22-5-7-23(8-6-22)21-41-15-17-42(18-16-41)33(45)38-29(32(43)44)20-24-9-14-27(28(36)19-24)30-39-31(48-40-30)25-10-12-26(13-11-25)37-34(46)47-35(2,3)4/h5-14,19,29H,15-18,20-21H2,1-4H3,(H,37,46)(H,38,45)(H,43,44)
InChIKeyXLBBSANWOHFEAI-UHFFFAOYSA-N
XLogP5.72
TPSA150.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.73
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]propanoic acid (CID 53374610) is 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]propanoic acid is Cc1ccc(CN2CCN(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)CC2)cc1.
What is the InChIKey of 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]propanoic acid?
The InChIKey is XLBBSANWOHFEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN6O6/c1-22-5-7-23(8-6-22)21-41-15-17-42(18-16-41)33(45)38-29(32(43)44)20-24-9-14-27(28(36)19-24)30-39-31(48-40-30)25-10-12-26(13-11-25)37-34(46)47-35(2,3)4/h5-14,19,29H,15-18,20-21H2,1-4H3,(H,37,46)(H,38,45)(H,43,44).
What are the key properties of 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]propanoic acid?
3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]propanoic acid has a molecular weight of 658.73 g/mol, XLogP of 5.72, 9 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-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 53374610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).