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

C32H41F2N3O5S — CID 59162214

IUPAC3-[2-[3-ethyl-4-[[(2R)-3-[[5-(3-fluoro-4-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid
SMILESCCc1cc(-c2c(F)cccc2CCC(=O)O)ccc1S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CCCc1ccncc1F
InChIInChI=1S/C32H41F2N3O5S/c1-5-22-18-25(31-24(12-14-30(39)40)8-6-10-27(31)33)11-13-29(22)43(41,42)37(4)21-26(38)19-36-32(2,3)16-7-9-23-15-17-35-20-28(23)34/h6,8,10-11,13,15,17-18,20,26,36,38H,5,7,9,12,14,16,19,21H2,1-4H3,(H,39,40)/t26-/m1/s1
InChIKeyUIMOTOAYIPYVBD-AREMUKBSSA-N
MW617.76 g/mol
LogP4.98
Rot. Bonds16

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

3-[2-[3-ethyl-4-[[(2R)-3-[[5-(3-fluoro-4-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid (PubChem CID 59162214) has the molecular formula C32H41F2N3O5S and a molecular weight of 617.76 g/mol. Its IUPAC name is 3-[2-[3-ethyl-4-[[(2R)-3-[[5-(3-fluoro-4-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-ethyl-4-[[(2R)-3-[[5-(3-fluoro-4-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid
PubChem CID59162214
Molecular FormulaC32H41F2N3O5S
Molecular Weight617.76 g/mol
Exact Mass617.27
IUPAC Name3-[2-[3-ethyl-4-[[(2R)-3-[[5-(3-fluoro-4-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid
SMILESCCc1cc(-c2c(F)cccc2CCC(=O)O)ccc1S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CCCc1ccncc1F
InChIInChI=1S/C32H41F2N3O5S/c1-5-22-18-25(31-24(12-14-30(39)40)8-6-10-27(31)33)11-13-29(22)43(41,42)37(4)21-26(38)19-36-32(2,3)16-7-9-23-15-17-35-20-28(23)34/h6,8,10-11,13,15,17-18,20,26,36,38H,5,7,9,12,14,16,19,21H2,1-4H3,(H,39,40)/t26-/m1/s1
InChIKeyUIMOTOAYIPYVBD-AREMUKBSSA-N
XLogP4.98
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.76
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-ethyl-4-[[(2R)-3-[[5-(3-fluoro-4-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid?
The IUPAC name of 3-[2-[3-ethyl-4-[[(2R)-3-[[5-(3-fluoro-4-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid (CID 59162214) is 3-[2-[3-ethyl-4-[[(2R)-3-[[5-(3-fluoro-4-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[2-[3-ethyl-4-[[(2R)-3-[[5-(3-fluoro-4-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[2-[3-ethyl-4-[[(2R)-3-[[5-(3-fluoro-4-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid is CCc1cc(-c2c(F)cccc2CCC(=O)O)ccc1S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CCCc1ccncc1F.
What is the InChIKey of 3-[2-[3-ethyl-4-[[(2R)-3-[[5-(3-fluoro-4-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid?
The InChIKey is UIMOTOAYIPYVBD-AREMUKBSSA-N. The full InChI is InChI=1S/C32H41F2N3O5S/c1-5-22-18-25(31-24(12-14-30(39)40)8-6-10-27(31)33)11-13-29(22)43(41,42)37(4)21-26(38)19-36-32(2,3)16-7-9-23-15-17-35-20-28(23)34/h6,8,10-11,13,15,17-18,20,26,36,38H,5,7,9,12,14,16,19,21H2,1-4H3,(H,39,40)/t26-/m1/s1.
What are the key properties of 3-[2-[3-ethyl-4-[[(2R)-3-[[5-(3-fluoro-4-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid?
3-[2-[3-ethyl-4-[[(2R)-3-[[5-(3-fluoro-4-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid has a molecular weight of 617.76 g/mol, XLogP of 4.98, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-ethyl-4-[[(2R)-3-[[5-(3-fluoro-4-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid is sourced from PubChem (CID 59162214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).