3-[5-fluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid

C32H41FN2O5S — CID 59162275

IUPAC3-[5-fluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid
SMILESCc1cc(S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CCCc2ccccc2)ccc1-c1ccc(F)cc1CCC(=O)O
InChIInChI=1S/C32H41FN2O5S/c1-23-19-28(14-16-29(23)30-15-13-26(33)20-25(30)12-17-31(37)38)41(39,40)35(4)22-27(36)21-34-32(2,3)18-8-11-24-9-6-5-7-10-24/h5-7,9-10,13-16,19-20,27,34,36H,8,11-12,17-18,21-22H2,1-4H3,(H,37,38)/t27-/m1/s1
InChIKeyJWSHXPRHISWBAU-HHHXNRCGSA-N
MW584.75 g/mol
LogP5.19
Rot. Bonds15

About 3-[5-fluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid

3-[5-fluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid (PubChem CID 59162275) has the molecular formula C32H41FN2O5S and a molecular weight of 584.75 g/mol. Its IUPAC name is 3-[5-fluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-fluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid
PubChem CID59162275
Molecular FormulaC32H41FN2O5S
Molecular Weight584.75 g/mol
Exact Mass584.27
IUPAC Name3-[5-fluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid
SMILESCc1cc(S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CCCc2ccccc2)ccc1-c1ccc(F)cc1CCC(=O)O
InChIInChI=1S/C32H41FN2O5S/c1-23-19-28(14-16-29(23)30-15-13-26(33)20-25(30)12-17-31(37)38)41(39,40)35(4)22-27(36)21-34-32(2,3)18-8-11-24-9-6-5-7-10-24/h5-7,9-10,13-16,19-20,27,34,36H,8,11-12,17-18,21-22H2,1-4H3,(H,37,38)/t27-/m1/s1
InChIKeyJWSHXPRHISWBAU-HHHXNRCGSA-N
XLogP5.19
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.75
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid?
The IUPAC name of 3-[5-fluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid (CID 59162275) is 3-[5-fluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[5-fluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[5-fluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid is Cc1cc(S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CCCc2ccccc2)ccc1-c1ccc(F)cc1CCC(=O)O.
What is the InChIKey of 3-[5-fluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid?
The InChIKey is JWSHXPRHISWBAU-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H41FN2O5S/c1-23-19-28(14-16-29(23)30-15-13-26(33)20-25(30)12-17-31(37)38)41(39,40)35(4)22-27(36)21-34-32(2,3)18-8-11-24-9-6-5-7-10-24/h5-7,9-10,13-16,19-20,27,34,36H,8,11-12,17-18,21-22H2,1-4H3,(H,37,38)/t27-/m1/s1.
What are the key properties of 3-[5-fluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid?
3-[5-fluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid has a molecular weight of 584.75 g/mol, XLogP of 5.19, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid is sourced from PubChem (CID 59162275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).