3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid;3-[3-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid

C64H80Cl4N4O6 — CID 90868286

IUPAC3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid;3-[3-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid
SMILESCN(Cc1c(Cl)cc(-c2cccc(CCC(=O)O)c2)cc1Cl)C[C@H](O)CNC(C)(C)CCCc1ccccc1.CN(Cc1c(Cl)cc(-c2ccccc2CCC(=O)O)cc1Cl)C[C@H](O)CNC(C)(C)CCCc1ccccc1
InChIInChI=1S/2C32H40Cl2N2O3/c1-32(2,16-8-12-23-9-5-4-6-10-23)35-20-27(37)21-36(3)22-28-29(33)18-26(19-30(28)34)25-13-7-11-24(17-25)14-15-31(38)39;1-32(2,17-9-12-23-10-5-4-6-11-23)35-20-26(37)21-36(3)22-28-29(33)18-25(19-30(28)34)27-14-8-7-13-24(27)15-16-31(38)39/h4-7,9-11,13,17-19,27,35,37H,8,12,14-16,20-22H2,1-3H3,(H,38,39);4-8,10-11,13-14,18-19,26,35,37H,9,12,15-17,20-22H2,1-3H3,(H,38,39)/t27-;26-/m11/s1
InChIKeyPHRDBHGIFIAYKN-FQNQXDFGSA-N
MW1143.18 g/mol
LogP13.72
Rot. Bonds30

About 3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid;3-[3-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid

3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid;3-[3-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid (PubChem CID 90868286) has the molecular formula C64H80Cl4N4O6 and a molecular weight of 1143.18 g/mol. Its IUPAC name is 3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid;3-[3-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid;3-[3-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid
PubChem CID90868286
Molecular FormulaC64H80Cl4N4O6
Molecular Weight1143.18 g/mol
Exact Mass1140.48
IUPAC Name3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid;3-[3-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid
SMILESCN(Cc1c(Cl)cc(-c2cccc(CCC(=O)O)c2)cc1Cl)C[C@H](O)CNC(C)(C)CCCc1ccccc1.CN(Cc1c(Cl)cc(-c2ccccc2CCC(=O)O)cc1Cl)C[C@H](O)CNC(C)(C)CCCc1ccccc1
InChIInChI=1S/2C32H40Cl2N2O3/c1-32(2,16-8-12-23-9-5-4-6-10-23)35-20-27(37)21-36(3)22-28-29(33)18-26(19-30(28)34)25-13-7-11-24(17-25)14-15-31(38)39;1-32(2,17-9-12-23-10-5-4-6-11-23)35-20-26(37)21-36(3)22-28-29(33)18-25(19-30(28)34)27-14-8-7-13-24(27)15-16-31(38)39/h4-7,9-11,13,17-19,27,35,37H,8,12,14-16,20-22H2,1-3H3,(H,38,39);4-8,10-11,13-14,18-19,26,35,37H,9,12,15-17,20-22H2,1-3H3,(H,38,39)/t27-;26-/m11/s1
InChIKeyPHRDBHGIFIAYKN-FQNQXDFGSA-N
XLogP13.72
TPSA145.60 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.18
LogP ≤ 513.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid;3-[3-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid with MolForge

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Related Compounds

3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-pyridinyl]propanoic acid
CID 59162425
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-[2-chloro-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]propanoic acid
CID 59162545
3-[3-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 67058923
3-[2-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 67059082
3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(4-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 67059112
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
3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 67059231
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
3-[3-[2-chloro-4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 67058981
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-fluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid
CID 59162275

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid;3-[3-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid;3-[3-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid (CID 90868286) is 3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid;3-[3-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid;3-[3-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid;3-[3-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid is CN(Cc1c(Cl)cc(-c2cccc(CCC(=O)O)c2)cc1Cl)C[C@H](O)CNC(C)(C)CCCc1ccccc1.CN(Cc1c(Cl)cc(-c2ccccc2CCC(=O)O)cc1Cl)C[C@H](O)CNC(C)(C)CCCc1ccccc1.
What is the InChIKey of 3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid;3-[3-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid?
The InChIKey is PHRDBHGIFIAYKN-FQNQXDFGSA-N. The full InChI is InChI=1S/2C32H40Cl2N2O3/c1-32(2,16-8-12-23-9-5-4-6-10-23)35-20-27(37)21-36(3)22-28-29(33)18-26(19-30(28)34)25-13-7-11-24(17-25)14-15-31(38)39;1-32(2,17-9-12-23-10-5-4-6-11-23)35-20-26(37)21-36(3)22-28-29(33)18-25(19-30(28)34)27-14-8-7-13-24(27)15-16-31(38)39/h4-7,9-11,13,17-19,27,35,37H,8,12,14-16,20-22H2,1-3H3,(H,38,39);4-8,10-11,13-14,18-19,26,35,37H,9,12,15-17,20-22H2,1-3H3,(H,38,39)/t27-;26-/m11/s1.
What are the key properties of 3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid;3-[3-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid?
3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid;3-[3-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid has a molecular weight of 1143.18 g/mol, XLogP of 13.72, 30 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid;3-[3-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 90868286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).