7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid

C29H40ClN3O3 — CID 157496897

IUPAC7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid
SMILESCCC(C)(C)CC1CC(n2nnc(C(CCC(=O)O)CC(=O)Cc3ccc(C)cc3Cl)c2C2CC2)C1
InChIInChI=1S/C29H40ClN3O3/c1-5-29(3,4)17-19-13-23(14-19)33-28(20-8-9-20)27(31-32-33)22(10-11-26(35)36)16-24(34)15-21-7-6-18(2)12-25(21)30/h6-7,12,19-20,22-23H,5,8-11,13-17H2,1-4H3,(H,35,36)
InChIKeyTURYNSVTHMDGHK-UHFFFAOYSA-N
MW514.11 g/mol
LogP7.05
Rot. Bonds13

About 7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid

7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid (PubChem CID 157496897) has the molecular formula C29H40ClN3O3 and a molecular weight of 514.11 g/mol. Its IUPAC name is 7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid.

Molecular Properties

Compound Name7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid
PubChem CID157496897
Molecular FormulaC29H40ClN3O3
Molecular Weight514.11 g/mol
Exact Mass513.28
IUPAC Name7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid
SMILESCCC(C)(C)CC1CC(n2nnc(C(CCC(=O)O)CC(=O)Cc3ccc(C)cc3Cl)c2C2CC2)C1
InChIInChI=1S/C29H40ClN3O3/c1-5-29(3,4)17-19-13-23(14-19)33-28(20-8-9-20)27(31-32-33)22(10-11-26(35)36)16-24(34)15-21-7-6-18(2)12-25(21)30/h6-7,12,19-20,22-23H,5,8-11,13-17H2,1-4H3,(H,35,36)
InChIKeyTURYNSVTHMDGHK-UHFFFAOYSA-N
XLogP7.05
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.11
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-8-(2,4-dimethylphenyl)-6-oxooctanoic acid
CID 134173487
7-(2-chloro-4-methylphenyl)-4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]-6-oxoheptanoic acid;4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-7-(2,4-dimethylphenyl)-6-oxoheptanoic acid
CID 157209408
(4S)-4-[5-[3-(2-carboxy-2-methylpropyl)cyclobutyl]-4-cyclopropyl-1,2-oxazol-3-yl]-7-(2-chloro-4-methylphenyl)-6-oxoheptanoic acid
CID 158242736
(4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid
CID 71134795
7-(2-chloro-4-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)cyclohexyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid
CID 157223287
4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-4-iodobutanoic acid
CID 134173388
(4S)-4-[4-cyclopropyl-3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-7-(2,4-dichlorophenyl)-6-oxoheptanoic acid
CID 159525071
(4S)-7-[2-chloro-4-(hydroxymethyl)phenyl]-4-[4-cyclopropyl-5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid
CID 161303715
(4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2,3-trimethylbutyl)cyclobutyl]-1,2,4-triazol-3-yl]-6-oxohexanoic acid
CID 121345771
(3S)-N-(2-chloro-4-methylphenyl)-3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxooctanamide
CID 176984985
(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid
CID 121333626
methyl (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate
CID 121346177

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid?
The IUPAC name of 7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid (CID 157496897) is 7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid.
What is the SMILES notation for 7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid?
The canonical SMILES for 7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid is CCC(C)(C)CC1CC(n2nnc(C(CCC(=O)O)CC(=O)Cc3ccc(C)cc3Cl)c2C2CC2)C1.
What is the InChIKey of 7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid?
The InChIKey is TURYNSVTHMDGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN3O3/c1-5-29(3,4)17-19-13-23(14-19)33-28(20-8-9-20)27(31-32-33)22(10-11-26(35)36)16-24(34)15-21-7-6-18(2)12-25(21)30/h6-7,12,19-20,22-23H,5,8-11,13-17H2,1-4H3,(H,35,36).
What are the key properties of 7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid?
7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid has a molecular weight of 514.11 g/mol, XLogP of 7.05, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid is sourced from PubChem (CID 157496897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).