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

C122H154Cl2N8O20S4 — CID 159016918

IUPAC2-[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
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccccc1)S(=O)(=O)c1cccc(-c2ccc(CC(=O)O)cc2)c1.CN(C[C@H](O)CNC(C)(C)CCCc1ccccc1)S(=O)(=O)c1cccc(-c2cccc(CCC(=O)O)c2)c1.CN(C[C@H](O)CNC(C)(C)CCCc1ccccc1Cl)S(=O)(=O)c1cccc(-c2ccc(CC(=O)O)cc2)c1.CN(C[C@H](O)CNC(C)(C)CCCc1ccccc1Cl)S(=O)(=O)c1cccc(-c2cccc(CCC(=O)O)c2)c1
InChIInChI=1S/C31H39ClN2O5S.C31H40N2O5S.C30H37ClN2O5S.C30H38N2O5S/c1-31(2,18-8-13-24-10-4-5-15-29(24)32)33-21-27(35)22-34(3)40(38,39)28-14-7-12-26(20-28)25-11-6-9-23(19-25)16-17-30(36)37;1-31(2,19-9-13-24-10-5-4-6-11-24)32-22-28(34)23-33(3)39(37,38)29-16-8-15-27(21-29)26-14-7-12-25(20-26)17-18-30(35)36;1-30(2,17-7-10-24-8-4-5-12-28(24)31)32-20-26(34)21-33(3)39(37,38)27-11-6-9-25(19-27)23-15-13-22(14-16-23)18-29(35)36;1-30(2,18-8-11-23-9-5-4-6-10-23)31-21-27(33)22-32(3)38(36,37)28-13-7-12-26(20-28)25-16-14-24(15-17-25)19-29(34)35/h4-7,9-12,14-15,19-20,27,33,35H,8,13,16-18,21-22H2,1-3H3,(H,36,37);4-8,10-12,14-16,20-21,28,32,34H,9,13,17-19,22-23H2,1-3H3,(H,35,36);4-6,8-9,11-16,19,26,32,34H,7,10,17-18,20-21H2,1-3H3,(H,35,36);4-7,9-10,12-17,20,27,31,33H,8,11,18-19,21-22H2,1-3H3,(H,34,35)/t27-;28-;26-;27-/m1111/s1
InChIKeyJTEZQYUGNGSBGC-SCGIGQFISA-N
MW2251.78 g/mol
LogP19.50
Rot. Bonds58

About 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

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 (PubChem CID 159016918) has the molecular formula C122H154Cl2N8O20S4 and a molecular weight of 2251.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID159016918
Molecular FormulaC122H154Cl2N8O20S4
Molecular Weight2251.78 g/mol
Exact Mass2248.95
IUPAC Name2-[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
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccccc1)S(=O)(=O)c1cccc(-c2ccc(CC(=O)O)cc2)c1.CN(C[C@H](O)CNC(C)(C)CCCc1ccccc1)S(=O)(=O)c1cccc(-c2cccc(CCC(=O)O)c2)c1.CN(C[C@H](O)CNC(C)(C)CCCc1ccccc1Cl)S(=O)(=O)c1cccc(-c2ccc(CC(=O)O)cc2)c1.CN(C[C@H](O)CNC(C)(C)CCCc1ccccc1Cl)S(=O)(=O)c1cccc(-c2cccc(CCC(=O)O)c2)c1
InChIInChI=1S/C31H39ClN2O5S.C31H40N2O5S.C30H37ClN2O5S.C30H38N2O5S/c1-31(2,18-8-13-24-10-4-5-15-29(24)32)33-21-27(35)22-34(3)40(38,39)28-14-7-12-26(20-28)25-11-6-9-23(19-25)16-17-30(36)37;1-31(2,19-9-13-24-10-5-4-6-11-24)32-22-28(34)23-33(3)39(37,38)29-16-8-15-27(21-29)26-14-7-12-25(20-26)17-18-30(35)36;1-30(2,17-7-10-24-8-4-5-12-28(24)31)32-20-26(34)21-33(3)39(37,38)27-11-6-9-25(19-27)23-15-13-22(14-16-23)18-29(35)36;1-30(2,18-8-11-23-9-5-4-6-10-23)31-21-27(33)22-32(3)38(36,37)28-13-7-12-26(20-28)25-16-14-24(15-17-25)19-29(34)35/h4-7,9-12,14-15,19-20,27,33,35H,8,13,16-18,21-22H2,1-3H3,(H,36,37);4-8,10-12,14-16,20-21,28,32,34H,9,13,17-19,22-23H2,1-3H3,(H,35,36);4-6,8-9,11-16,19,26,32,34H,7,10,17-18,20-21H2,1-3H3,(H,35,36);4-7,9-10,12-17,20,27,31,33H,8,11,18-19,21-22H2,1-3H3,(H,34,35)/t27-;28-;26-;27-/m1111/s1
InChIKeyJTEZQYUGNGSBGC-SCGIGQFISA-N
XLogP19.50
TPSA427.76 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds58
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002251.78
LogP ≤ 519.50
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C[C@H](O)CNC(C)(C)CCCc1ccccc1)S(=O)(=O)c1cccc(-c2ccc(CC(=O)O)cc2)c1.CN(C[C@H](O)CNC(C)(C)CCCc1ccccc1)S(=O)(=O)c1cccc(-c2cccc(CCC(=O)O)c2)c1.CN(C[C@H](O)CNC(C)(C)CCCc1ccccc1Cl)S(=O)(=O)c1cccc(-c2ccc(CC(=O)O)cc2)c1.CN(C[C@H](O)CNC(C)(C)CCCc1ccccc1Cl)S(=O)(=O)c1cccc(-c2cccc(CCC(=O)O)c2)c1.
What is the InChIKey of 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?
The InChIKey is JTEZQYUGNGSBGC-SCGIGQFISA-N. The full InChI is InChI=1S/C31H39ClN2O5S.C31H40N2O5S.C30H37ClN2O5S.C30H38N2O5S/c1-31(2,18-8-13-24-10-4-5-15-29(24)32)33-21-27(35)22-34(3)40(38,39)28-14-7-12-26(20-28)25-11-6-9-23(19-25)16-17-30(36)37;1-31(2,19-9-13-24-10-5-4-6-11-24)32-22-28(34)23-33(3)39(37,38)29-16-8-15-27(21-29)26-14-7-12-25(20-26)17-18-30(35)36;1-30(2,17-7-10-24-8-4-5-12-28(24)31)32-20-26(34)21-33(3)39(37,38)27-11-6-9-25(19-27)23-15-13-22(14-16-23)18-29(35)36;1-30(2,18-8-11-23-9-5-4-6-10-23)31-21-27(33)22-32(3)38(36,37)28-13-7-12-26(20-28)25-16-14-24(15-17-25)19-29(34)35/h4-7,9-12,14-15,19-20,27,33,35H,8,13,16-18,21-22H2,1-3H3,(H,36,37);4-8,10-12,14-16,20-21,28,32,34H,9,13,17-19,22-23H2,1-3H3,(H,35,36);4-6,8-9,11-16,19,26,32,34H,7,10,17-18,20-21H2,1-3H3,(H,35,36);4-7,9-10,12-17,20,27,31,33H,8,11,18-19,21-22H2,1-3H3,(H,34,35)/t27-;28-;26-;27-/m1111/s1.
What are the key properties of 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?
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 has a molecular weight of 2251.78 g/mol, XLogP of 19.50, 58 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159016918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).