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

C30H35Cl2F2N3O5S — CID 67059285

IUPAC3-[2-[3,5-dichloro-4-[[3-[[5-(3-fluoro-4-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid
SMILESCN(CC(O)CNC(C)(C)CCCc1ccncc1F)S(=O)(=O)c1c(Cl)cc(-c2c(F)cccc2CCC(=O)O)cc1Cl
InChIInChI=1S/C30H35Cl2F2N3O5S/c1-30(2,12-5-7-19-11-13-35-17-26(19)34)36-16-22(38)18-37(3)43(41,42)29-23(31)14-21(15-24(29)32)28-20(9-10-27(39)40)6-4-8-25(28)33/h4,6,8,11,13-15,17,22,36,38H,5,7,9-10,12,16,18H2,1-3H3,(H,39,40)
InChIKeyQOFDVTDICKZUPI-UHFFFAOYSA-N
MW658.60 g/mol
LogP5.72
Rot. Bonds15

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

3-[2-[3,5-dichloro-4-[[3-[[5-(3-fluoro-4-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid (PubChem CID 67059285) has the molecular formula C30H35Cl2F2N3O5S and a molecular weight of 658.60 g/mol. Its IUPAC name is 3-[2-[3,5-dichloro-4-[[3-[[5-(3-fluoro-4-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3,5-dichloro-4-[[3-[[5-(3-fluoro-4-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid
PubChem CID67059285
Molecular FormulaC30H35Cl2F2N3O5S
Molecular Weight658.60 g/mol
Exact Mass657.16
IUPAC Name3-[2-[3,5-dichloro-4-[[3-[[5-(3-fluoro-4-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid
SMILESCN(CC(O)CNC(C)(C)CCCc1ccncc1F)S(=O)(=O)c1c(Cl)cc(-c2c(F)cccc2CCC(=O)O)cc1Cl
InChIInChI=1S/C30H35Cl2F2N3O5S/c1-30(2,12-5-7-19-11-13-35-17-26(19)34)36-16-22(38)18-37(3)43(41,42)29-23(31)14-21(15-24(29)32)28-20(9-10-27(39)40)6-4-8-25(28)33/h4,6,8,11,13-15,17,22,36,38H,5,7,9-10,12,16,18H2,1-3H3,(H,39,40)
InChIKeyQOFDVTDICKZUPI-UHFFFAOYSA-N
XLogP5.72
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.60
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[2-[3,5-dichloro-4-[[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-[3,5-dichloro-4-[[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-[3,5-dichloro-4-[[3-[[5-(3-fluoro-4-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid (CID 67059285) is 3-[2-[3,5-dichloro-4-[[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-[3,5-dichloro-4-[[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-[3,5-dichloro-4-[[3-[[5-(3-fluoro-4-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid is CN(CC(O)CNC(C)(C)CCCc1ccncc1F)S(=O)(=O)c1c(Cl)cc(-c2c(F)cccc2CCC(=O)O)cc1Cl.
What is the InChIKey of 3-[2-[3,5-dichloro-4-[[3-[[5-(3-fluoro-4-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid?
The InChIKey is QOFDVTDICKZUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2F2N3O5S/c1-30(2,12-5-7-19-11-13-35-17-26(19)34)36-16-22(38)18-37(3)43(41,42)29-23(31)14-21(15-24(29)32)28-20(9-10-27(39)40)6-4-8-25(28)33/h4,6,8,11,13-15,17,22,36,38H,5,7,9-10,12,16,18H2,1-3H3,(H,39,40).
What are the key properties of 3-[2-[3,5-dichloro-4-[[3-[[5-(3-fluoro-4-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid?
3-[2-[3,5-dichloro-4-[[3-[[5-(3-fluoro-4-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid has a molecular weight of 658.60 g/mol, XLogP of 5.72, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3,5-dichloro-4-[[3-[[5-(3-fluoro-4-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid is sourced from PubChem (CID 67059285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).