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

C31H42N2O5S2 — CID 59162139

IUPAC3-[4-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
SMILESCCc1cc(-c2ccc(CCC(=O)O)cc2)ccc1S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CCCc1ccsc1
InChIInChI=1S/C31H42N2O5S2/c1-5-25-19-27(26-11-8-23(9-12-26)10-15-30(35)36)13-14-29(25)40(37,38)33(4)21-28(34)20-32-31(2,3)17-6-7-24-16-18-39-22-24/h8-9,11-14,16,18-19,22,28,32,34H,5-7,10,15,17,20-21H2,1-4H3,(H,35,36)/t28-/m1/s1
InChIKeySZQQTDGOAQCFMZ-MUUNZHRXSA-N
MW586.82 g/mol
LogP5.37
Rot. Bonds16

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

3-[4-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid (PubChem CID 59162139) has the molecular formula C31H42N2O5S2 and a molecular weight of 586.82 g/mol. Its IUPAC name is 3-[4-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
PubChem CID59162139
Molecular FormulaC31H42N2O5S2
Molecular Weight586.82 g/mol
Exact Mass586.25
IUPAC Name3-[4-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
SMILESCCc1cc(-c2ccc(CCC(=O)O)cc2)ccc1S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CCCc1ccsc1
InChIInChI=1S/C31H42N2O5S2/c1-5-25-19-27(26-11-8-23(9-12-26)10-15-30(35)36)13-14-29(25)40(37,38)33(4)21-28(34)20-32-31(2,3)17-6-7-24-16-18-39-22-24/h8-9,11-14,16,18-19,22,28,32,34H,5-7,10,15,17,20-21H2,1-4H3,(H,35,36)/t28-/m1/s1
InChIKeySZQQTDGOAQCFMZ-MUUNZHRXSA-N
XLogP5.37
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.82
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?
The IUPAC name of 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) is 3-[4-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid is CCc1cc(-c2ccc(CCC(=O)O)cc2)ccc1S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CCCc1ccsc1.
What is the InChIKey of 3-[4-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?
The InChIKey is SZQQTDGOAQCFMZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H42N2O5S2/c1-5-25-19-27(26-11-8-23(9-12-26)10-15-30(35)36)13-14-29(25)40(37,38)33(4)21-28(34)20-32-31(2,3)17-6-7-24-16-18-39-22-24/h8-9,11-14,16,18-19,22,28,32,34H,5-7,10,15,17,20-21H2,1-4H3,(H,35,36)/t28-/m1/s1.
What are the key properties of 3-[4-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?
3-[4-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid has a molecular weight of 586.82 g/mol, XLogP of 5.37, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 59162139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).