4-[4-cyano-3-[(2R)-3-[[5-(2-cyanophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid

C30H31N3O4 — CID 70141980

IUPAC4-[4-cyano-3-[(2R)-3-[[5-(2-cyanophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
SMILESCC(C)(CCCc1ccccc1C#N)NC[C@@H](O)COc1cc(-c2ccc(C(=O)O)cc2)ccc1C#N
InChIInChI=1S/C30H31N3O4/c1-30(2,15-5-8-21-6-3-4-7-25(21)17-31)33-19-27(34)20-37-28-16-24(13-14-26(28)18-32)22-9-11-23(12-10-22)29(35)36/h3-4,6-7,9-14,16,27,33-34H,5,8,15,19-20H2,1-2H3,(H,35,36)/t27-/m1/s1
InChIKeyWYBQQJVAXDNNIE-HHHXNRCGSA-N
MW497.60 g/mol
LogP4.93
Rot. Bonds12

About 4-[4-cyano-3-[(2R)-3-[[5-(2-cyanophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid

4-[4-cyano-3-[(2R)-3-[[5-(2-cyanophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid (PubChem CID 70141980) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is 4-[4-cyano-3-[(2R)-3-[[5-(2-cyanophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-cyano-3-[(2R)-3-[[5-(2-cyanophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
PubChem CID70141980
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Name4-[4-cyano-3-[(2R)-3-[[5-(2-cyanophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
SMILESCC(C)(CCCc1ccccc1C#N)NC[C@@H](O)COc1cc(-c2ccc(C(=O)O)cc2)ccc1C#N
InChIInChI=1S/C30H31N3O4/c1-30(2,15-5-8-21-6-3-4-7-25(21)17-31)33-19-27(34)20-37-28-16-24(13-14-26(28)18-32)22-9-11-23(12-10-22)29(35)36/h3-4,6-7,9-14,16,27,33-34H,5,8,15,19-20H2,1-2H3,(H,35,36)/t27-/m1/s1
InChIKeyWYBQQJVAXDNNIE-HHHXNRCGSA-N
XLogP4.93
TPSA126.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-cyano-3-[(2R)-3-[[5-(2-cyanophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid with MolForge

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Related Compounds

4-[3-[3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid
CID 70149624
4-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(2-phenylphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70142325
4-[4-cyano-3-[2-hydroxy-3-[[2-methyl-1-(3-phenylphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70141549
4-[3-[3-[[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid
CID 18471171
4-[4-cyano-3-[(2S)-2-hydroxy-3-[[2-methyl-1-(4-phenoxyphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70142176
4-[4-cyano-3-[(2R)-3-[[1-(4-ethyl-2,5-difluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
CID 70141293
4-[4-cyano-3-[(2R)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70141033
4-[4-cyano-3-[2-hydroxy-3-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 18471182
4-[4-cyano-3-[(2S)-2-hydroxy-3-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70143777
4-[4-cyano-3-[3-[[1-(4-ethoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
CID 70141779
4-[4-cyano-3-[(2S)-3-[[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
CID 70141068
N-[3-cyano-4-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propoxy]phenyl]-N,4-dimethylbenzenesulfonamide
CID 57023388

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-3-[(2R)-3-[[5-(2-cyanophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid?
The IUPAC name of 4-[4-cyano-3-[(2R)-3-[[5-(2-cyanophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid (CID 70141980) is 4-[4-cyano-3-[(2R)-3-[[5-(2-cyanophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-cyano-3-[(2R)-3-[[5-(2-cyanophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid?
The canonical SMILES for 4-[4-cyano-3-[(2R)-3-[[5-(2-cyanophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid is CC(C)(CCCc1ccccc1C#N)NC[C@@H](O)COc1cc(-c2ccc(C(=O)O)cc2)ccc1C#N.
What is the InChIKey of 4-[4-cyano-3-[(2R)-3-[[5-(2-cyanophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid?
The InChIKey is WYBQQJVAXDNNIE-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-30(2,15-5-8-21-6-3-4-7-25(21)17-31)33-19-27(34)20-37-28-16-24(13-14-26(28)18-32)22-9-11-23(12-10-22)29(35)36/h3-4,6-7,9-14,16,27,33-34H,5,8,15,19-20H2,1-2H3,(H,35,36)/t27-/m1/s1.
What are the key properties of 4-[4-cyano-3-[(2R)-3-[[5-(2-cyanophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid?
4-[4-cyano-3-[(2R)-3-[[5-(2-cyanophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid has a molecular weight of 497.60 g/mol, XLogP of 4.93, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-3-[(2R)-3-[[5-(2-cyanophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid is sourced from PubChem (CID 70141980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).