3-[3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid

C30H33FN2O5S — CID 58291868

IUPAC3-[3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid
SMILESC[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(-c3cccc(CCC(=O)O)c3)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C30H33FN2O5S/c1-20(22-6-12-26(31)13-7-22)32-30(36)24-8-14-27(15-9-24)33-39(37,38)28-16-10-23(11-17-28)25-4-2-3-21(19-25)5-18-29(34)35/h2-4,6-7,10-13,16-17,19-20,24,27,33H,5,8-9,14-15,18H2,1H3,(H,32,36)(H,34,35)/t20-,24?,27?/m1/s1
InChIKeyBMTXXUKLZCIVHB-RWDGFESTSA-N
MW552.67 g/mol
LogP5.22
Rot. Bonds10

About 3-[3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid

3-[3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid (PubChem CID 58291868) has the molecular formula C30H33FN2O5S and a molecular weight of 552.67 g/mol. Its IUPAC name is 3-[3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid
PubChem CID58291868
Molecular FormulaC30H33FN2O5S
Molecular Weight552.67 g/mol
Exact Mass552.21
IUPAC Name3-[3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid
SMILESC[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(-c3cccc(CCC(=O)O)c3)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C30H33FN2O5S/c1-20(22-6-12-26(31)13-7-22)32-30(36)24-8-14-27(15-9-24)33-39(37,38)28-16-10-23(11-17-28)25-4-2-3-21(19-25)5-18-29(34)35/h2-4,6-7,10-13,16-17,19-20,24,27,33H,5,8-9,14-15,18H2,1H3,(H,32,36)(H,34,35)/t20-,24?,27?/m1/s1
InChIKeyBMTXXUKLZCIVHB-RWDGFESTSA-N
XLogP5.22
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid (CID 58291868) is 3-[3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid is C[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(-c3cccc(CCC(=O)O)c3)cc2)CC1)c1ccc(F)cc1.
What is the InChIKey of 3-[3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid?
The InChIKey is BMTXXUKLZCIVHB-RWDGFESTSA-N. The full InChI is InChI=1S/C30H33FN2O5S/c1-20(22-6-12-26(31)13-7-22)32-30(36)24-8-14-27(15-9-24)33-39(37,38)28-16-10-23(11-17-28)25-4-2-3-21(19-25)5-18-29(34)35/h2-4,6-7,10-13,16-17,19-20,24,27,33H,5,8-9,14-15,18H2,1H3,(H,32,36)(H,34,35)/t20-,24?,27?/m1/s1.
What are the key properties of 3-[3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid?
3-[3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid has a molecular weight of 552.67 g/mol, XLogP of 5.22, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 58291868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).