4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid

C26H40N2O5S2 — CID 67059498

IUPAC4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid
SMILESCCc1cc(CCCC(=O)O)ccc1S(=O)(=O)N(C)CC(O)CNC(C)(C)CCCc1cccs1
InChIInChI=1S/C26H40N2O5S2/c1-5-21-17-20(9-6-12-25(30)31)13-14-24(21)35(32,33)28(4)19-22(29)18-27-26(2,3)15-7-10-23-11-8-16-34-23/h8,11,13-14,16-17,22,27,29H,5-7,9-10,12,15,18-19H2,1-4H3,(H,30,31)
InChIKeyPTEIVBUOJNZTNK-UHFFFAOYSA-N
MW524.75 g/mol
LogP4.09
Rot. Bonds16

About 4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid

4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid (PubChem CID 67059498) has the molecular formula C26H40N2O5S2 and a molecular weight of 524.75 g/mol. Its IUPAC name is 4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid
PubChem CID67059498
Molecular FormulaC26H40N2O5S2
Molecular Weight524.75 g/mol
Exact Mass524.24
IUPAC Name4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid
SMILESCCc1cc(CCCC(=O)O)ccc1S(=O)(=O)N(C)CC(O)CNC(C)(C)CCCc1cccs1
InChIInChI=1S/C26H40N2O5S2/c1-5-21-17-20(9-6-12-25(30)31)13-14-24(21)35(32,33)28(4)19-22(29)18-27-26(2,3)15-7-10-23-11-8-16-34-23/h8,11,13-14,16-17,22,27,29H,5-7,9-10,12,15,18-19H2,1-4H3,(H,30,31)
InChIKeyPTEIVBUOJNZTNK-UHFFFAOYSA-N
XLogP4.09
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.75
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid with MolForge

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Related Compounds

3-[3-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 67058923
3-[4-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 59162139
3-[2-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 67059082
4-[3-fluoro-5-[[3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid
CID 67059524
4-[3-fluoro-5-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid
CID 59162107
3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(4-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 67059112
3-[4-[2-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 67058769
3-[5-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylthiophen-2-yl]propanoic acid
CID 67059127
3-[3-[[3-[[5-(5-fluorothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid
CID 67059435
2-[4-[3-[[(2R)-3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;3-[3-[3-[[(2R)-3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 159016918
3-[3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 59162152
N-[3-[(5-cyclohexa-1,5-dien-1-yl-2-methylpentan-2-yl)amino]-2-hydroxypropyl]-2-ethyl-N-methyl-4-[2-methyl-4-(3-oxopropyl)phenyl]benzenesulfonamide
CID 143905231

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid?
The IUPAC name of 4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid (CID 67059498) is 4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid?
The canonical SMILES for 4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid is CCc1cc(CCCC(=O)O)ccc1S(=O)(=O)N(C)CC(O)CNC(C)(C)CCCc1cccs1.
What is the InChIKey of 4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid?
The InChIKey is PTEIVBUOJNZTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O5S2/c1-5-21-17-20(9-6-12-25(30)31)13-14-24(21)35(32,33)28(4)19-22(29)18-27-26(2,3)15-7-10-23-11-8-16-34-23/h8,11,13-14,16-17,22,27,29H,5-7,9-10,12,15,18-19H2,1-4H3,(H,30,31).
What are the key properties of 4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid?
4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid has a molecular weight of 524.75 g/mol, XLogP of 4.09, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid is sourced from PubChem (CID 67059498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).