3-[3-chloro-4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid

C33H43ClN2O5S — CID 67059326

IUPAC3-[3-chloro-4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
SMILESCCc1cc(-c2ccc(CCC(=O)O)cc2Cl)ccc1S(=O)(=O)N(C)CC(O)CNC(C)(C)CCCc1ccccc1
InChIInChI=1S/C33H43ClN2O5S/c1-5-26-21-27(29-16-13-25(20-30(29)34)14-18-32(38)39)15-17-31(26)42(40,41)36(4)23-28(37)22-35-33(2,3)19-9-12-24-10-7-6-8-11-24/h6-8,10-11,13,15-17,20-21,28,35,37H,5,9,12,14,18-19,22-23H2,1-4H3,(H,38,39)
InChIKeyBMFYQJWHSUWYRW-UHFFFAOYSA-N
MW615.24 g/mol
LogP5.96
Rot. Bonds16

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

3-[3-chloro-4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid (PubChem CID 67059326) has the molecular formula C33H43ClN2O5S and a molecular weight of 615.24 g/mol. Its IUPAC name is 3-[3-chloro-4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
PubChem CID67059326
Molecular FormulaC33H43ClN2O5S
Molecular Weight615.24 g/mol
Exact Mass614.26
IUPAC Name3-[3-chloro-4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
SMILESCCc1cc(-c2ccc(CCC(=O)O)cc2Cl)ccc1S(=O)(=O)N(C)CC(O)CNC(C)(C)CCCc1ccccc1
InChIInChI=1S/C33H43ClN2O5S/c1-5-26-21-27(29-16-13-25(20-30(29)34)14-18-32(38)39)15-17-31(26)42(40,41)36(4)23-28(37)22-35-33(2,3)19-9-12-24-10-7-6-8-11-24/h6-8,10-11,13,15-17,20-21,28,35,37H,5,9,12,14,18-19,22-23H2,1-4H3,(H,38,39)
InChIKeyBMFYQJWHSUWYRW-UHFFFAOYSA-N
XLogP5.96
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.24
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-chloro-4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid (CID 67059326) is 3-[3-chloro-4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-chloro-4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-chloro-4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid is CCc1cc(-c2ccc(CCC(=O)O)cc2Cl)ccc1S(=O)(=O)N(C)CC(O)CNC(C)(C)CCCc1ccccc1.
What is the InChIKey of 3-[3-chloro-4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?
The InChIKey is BMFYQJWHSUWYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClN2O5S/c1-5-26-21-27(29-16-13-25(20-30(29)34)14-18-32(38)39)15-17-31(26)42(40,41)36(4)23-28(37)22-35-33(2,3)19-9-12-24-10-7-6-8-11-24/h6-8,10-11,13,15-17,20-21,28,35,37H,5,9,12,14,18-19,22-23H2,1-4H3,(H,38,39).
What are the key properties of 3-[3-chloro-4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?
3-[3-chloro-4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid has a molecular weight of 615.24 g/mol, XLogP of 5.96, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 67059326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).