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

C30H37F3N2O5S2 — CID 59162104

IUPAC3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccsc1)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H37F3N2O5S2/c1-29(2,13-4-5-22-12-14-41-20-22)34-18-26(36)19-35(3)42(39,40)27-16-24(15-25(17-27)30(31,32)33)23-9-6-21(7-10-23)8-11-28(37)38/h6-7,9-10,12,14-17,20,26,34,36H,4-5,8,11,13,18-19H2,1-3H3,(H,37,38)/t26-/m1/s1
InChIKeyOCHNHKMJOXJDQO-AREMUKBSSA-N
MW626.76 g/mol
LogP5.82
Rot. Bonds15

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

3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid (PubChem CID 59162104) has the molecular formula C30H37F3N2O5S2 and a molecular weight of 626.76 g/mol. Its IUPAC name is 3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
PubChem CID59162104
Molecular FormulaC30H37F3N2O5S2
Molecular Weight626.76 g/mol
Exact Mass626.21
IUPAC Name3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccsc1)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H37F3N2O5S2/c1-29(2,13-4-5-22-12-14-41-20-22)34-18-26(36)19-35(3)42(39,40)27-16-24(15-25(17-27)30(31,32)33)23-9-6-21(7-10-23)8-11-28(37)38/h6-7,9-10,12,14-17,20,26,34,36H,4-5,8,11,13,18-19H2,1-3H3,(H,37,38)/t26-/m1/s1
InChIKeyOCHNHKMJOXJDQO-AREMUKBSSA-N
XLogP5.82
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid (CID 59162104) is 3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid is CN(C[C@H](O)CNC(C)(C)CCCc1ccsc1)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The InChIKey is OCHNHKMJOXJDQO-AREMUKBSSA-N. The full InChI is InChI=1S/C30H37F3N2O5S2/c1-29(2,13-4-5-22-12-14-41-20-22)34-18-26(36)19-35(3)42(39,40)27-16-24(15-25(17-27)30(31,32)33)23-9-6-21(7-10-23)8-11-28(37)38/h6-7,9-10,12,14-17,20,26,34,36H,4-5,8,11,13,18-19H2,1-3H3,(H,37,38)/t26-/m1/s1.
What are the key properties of 3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid?
3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid has a molecular weight of 626.76 g/mol, XLogP of 5.82, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 59162104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).