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

C34H39FN6O7S — CID 53374512

IUPAC3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylamino]propanoic acid
SMILESCc1ccc(CN2CCN(S(=O)(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)CC2)cc1
InChIInChI=1S/C34H39FN6O7S/c1-22-5-7-23(8-6-22)21-40-15-17-41(18-16-40)49(45,46)39-29(32(42)43)20-24-9-14-27(28(35)19-24)30-37-31(48-38-30)25-10-12-26(13-11-25)36-33(44)47-34(2,3)4/h5-14,19,29,39H,15-18,20-21H2,1-4H3,(H,36,44)(H,42,43)
InChIKeyXTLNFHHBFQQRQT-UHFFFAOYSA-N
MW694.79 g/mol
LogP4.85
Rot. Bonds11

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]piperazin-1-yl]sulfonylamino]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]piperazin-1-yl]sulfonylamino]propanoic acid (PubChem CID 53374512) has the molecular formula C34H39FN6O7S and a molecular weight of 694.79 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]piperazin-1-yl]sulfonylamino]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]piperazin-1-yl]sulfonylamino]propanoic acid
PubChem CID53374512
Molecular FormulaC34H39FN6O7S
Molecular Weight694.79 g/mol
Exact Mass694.26
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]piperazin-1-yl]sulfonylamino]propanoic acid
SMILESCc1ccc(CN2CCN(S(=O)(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)CC2)cc1
InChIInChI=1S/C34H39FN6O7S/c1-22-5-7-23(8-6-22)21-40-15-17-41(18-16-40)49(45,46)39-29(32(42)43)20-24-9-14-27(28(35)19-24)30-37-31(48-38-30)25-10-12-26(13-11-25)36-33(44)47-34(2,3)4/h5-14,19,29,39H,15-18,20-21H2,1-4H3,(H,36,44)(H,42,43)
InChIKeyXTLNFHHBFQQRQT-UHFFFAOYSA-N
XLogP4.85
TPSA167.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.79
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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]piperazin-1-yl]sulfonylamino]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]piperazin-1-yl]sulfonylamino]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]piperazin-1-yl]sulfonylamino]propanoic acid (CID 53374512) 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]piperazin-1-yl]sulfonylamino]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]piperazin-1-yl]sulfonylamino]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]piperazin-1-yl]sulfonylamino]propanoic acid is Cc1ccc(CN2CCN(S(=O)(=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]piperazin-1-yl]sulfonylamino]propanoic acid?
The InChIKey is XTLNFHHBFQQRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN6O7S/c1-22-5-7-23(8-6-22)21-40-15-17-41(18-16-40)49(45,46)39-29(32(42)43)20-24-9-14-27(28(35)19-24)30-37-31(48-38-30)25-10-12-26(13-11-25)36-33(44)47-34(2,3)4/h5-14,19,29,39H,15-18,20-21H2,1-4H3,(H,36,44)(H,42,43).
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]piperazin-1-yl]sulfonylamino]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]piperazin-1-yl]sulfonylamino]propanoic acid has a molecular weight of 694.79 g/mol, XLogP of 4.85, 11 rotatable bonds, 3 hydrogen bond donors, and 9 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]piperazin-1-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 53374512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).