3-[6-[3-ethyl-4-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid

C32H42FN3O5S — CID 59162374

IUPAC3-[6-[3-ethyl-4-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid
SMILESCCc1cc(-c2cccc(CCC(=O)O)n2)ccc1S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CCCc1ccccc1F
InChIInChI=1S/C32H42FN3O5S/c1-5-23-20-25(29-14-8-12-26(35-29)16-18-31(38)39)15-17-30(23)42(40,41)36(4)22-27(37)21-34-32(2,3)19-9-11-24-10-6-7-13-28(24)33/h6-8,10,12-15,17,20,27,34,37H,5,9,11,16,18-19,21-22H2,1-4H3,(H,38,39)/t27-/m1/s1
InChIKeyPJKDWJDCJDHUKW-HHHXNRCGSA-N
MW599.77 g/mol
LogP4.84
Rot. Bonds16

About 3-[6-[3-ethyl-4-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid

3-[6-[3-ethyl-4-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid (PubChem CID 59162374) has the molecular formula C32H42FN3O5S and a molecular weight of 599.77 g/mol. Its IUPAC name is 3-[6-[3-ethyl-4-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[6-[3-ethyl-4-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid
PubChem CID59162374
Molecular FormulaC32H42FN3O5S
Molecular Weight599.77 g/mol
Exact Mass599.28
IUPAC Name3-[6-[3-ethyl-4-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid
SMILESCCc1cc(-c2cccc(CCC(=O)O)n2)ccc1S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CCCc1ccccc1F
InChIInChI=1S/C32H42FN3O5S/c1-5-23-20-25(29-14-8-12-26(35-29)16-18-31(38)39)15-17-30(23)42(40,41)36(4)22-27(37)21-34-32(2,3)19-9-11-24-10-6-7-13-28(24)33/h6-8,10,12-15,17,20,27,34,37H,5,9,11,16,18-19,21-22H2,1-4H3,(H,38,39)/t27-/m1/s1
InChIKeyPJKDWJDCJDHUKW-HHHXNRCGSA-N
XLogP4.84
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.77
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-ethyl-4-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[6-[3-ethyl-4-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid (CID 59162374) is 3-[6-[3-ethyl-4-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[6-[3-ethyl-4-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[6-[3-ethyl-4-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid is CCc1cc(-c2cccc(CCC(=O)O)n2)ccc1S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CCCc1ccccc1F.
What is the InChIKey of 3-[6-[3-ethyl-4-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid?
The InChIKey is PJKDWJDCJDHUKW-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H42FN3O5S/c1-5-23-20-25(29-14-8-12-26(35-29)16-18-31(38)39)15-17-30(23)42(40,41)36(4)22-27(37)21-34-32(2,3)19-9-11-24-10-6-7-13-28(24)33/h6-8,10,12-15,17,20,27,34,37H,5,9,11,16,18-19,21-22H2,1-4H3,(H,38,39)/t27-/m1/s1.
What are the key properties of 3-[6-[3-ethyl-4-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid?
3-[6-[3-ethyl-4-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid has a molecular weight of 599.77 g/mol, XLogP of 4.84, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-ethyl-4-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 59162374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).