5-[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid

C27H29Cl2N3O4 — CID 149384705

IUPAC5-[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid
SMILESCCC(C)[C@@H](COc1cnc(-c2ccc(Cl)cc2Cl)nc1)Nc1ccc(C(=O)CCCC(=O)O)cc1
InChIInChI=1S/C27H29Cl2N3O4/c1-3-17(2)24(32-20-10-7-18(8-11-20)25(33)5-4-6-26(34)35)16-36-21-14-30-27(31-15-21)22-12-9-19(28)13-23(22)29/h7-15,17,24,32H,3-6,16H2,1-2H3,(H,34,35)/t17?,24-/m1/s1
InChIKeyYMIUEASZJLKMJU-FZYLFJGDSA-N
MW530.45 g/mol
LogP6.79
Rot. Bonds13

About 5-[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid

5-[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid (PubChem CID 149384705) has the molecular formula C27H29Cl2N3O4 and a molecular weight of 530.45 g/mol. Its IUPAC name is 5-[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid
PubChem CID149384705
Molecular FormulaC27H29Cl2N3O4
Molecular Weight530.45 g/mol
Exact Mass529.15
IUPAC Name5-[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid
SMILESCCC(C)[C@@H](COc1cnc(-c2ccc(Cl)cc2Cl)nc1)Nc1ccc(C(=O)CCCC(=O)O)cc1
InChIInChI=1S/C27H29Cl2N3O4/c1-3-17(2)24(32-20-10-7-18(8-11-20)25(33)5-4-6-26(34)35)16-36-21-14-30-27(31-15-21)22-12-9-19(28)13-23(22)29/h7-15,17,24,32H,3-6,16H2,1-2H3,(H,34,35)/t17?,24-/m1/s1
InChIKeyYMIUEASZJLKMJU-FZYLFJGDSA-N
XLogP6.79
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.45
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224169
5-[4-[[(2S,3S)-1-[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 158375787
5-[4-[[(2S,3S)-1-[3-fluoro-4-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 152853397
5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 159442431
3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224106
5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 158149575
3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224099
5-[4-[[(2S)-1-(4-furo[3,2-b]pyridin-2-ylphenoxy)-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 158509206
3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3-fluorophenoxy]hexan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146225527
3-[[4-[[(2S,3S)-1-[[6-(1-benzofuran-2-yl)-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224280
3-[[4-[[1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224443
3-[[4-[[1-[4-[2-chloro-4-(dimethylamino)phenyl]phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224063

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid (CID 149384705) is 5-[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid is CCC(C)[C@@H](COc1cnc(-c2ccc(Cl)cc2Cl)nc1)Nc1ccc(C(=O)CCCC(=O)O)cc1.
What is the InChIKey of 5-[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid?
The InChIKey is YMIUEASZJLKMJU-FZYLFJGDSA-N. The full InChI is InChI=1S/C27H29Cl2N3O4/c1-3-17(2)24(32-20-10-7-18(8-11-20)25(33)5-4-6-26(34)35)16-36-21-14-30-27(31-15-21)22-12-9-19(28)13-23(22)29/h7-15,17,24,32H,3-6,16H2,1-2H3,(H,34,35)/t17?,24-/m1/s1.
What are the key properties of 5-[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid?
5-[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid has a molecular weight of 530.45 g/mol, XLogP of 6.79, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid is sourced from PubChem (CID 149384705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).