(4S)-4-[4-cyclopropyl-3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-7-(2,4-dichlorophenyl)-6-oxoheptanoic acid

C28H35Cl2NO4 — CID 159525071

IUPAC(4S)-4-[4-cyclopropyl-3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-7-(2,4-dichlorophenyl)-6-oxoheptanoic acid
SMILESCC(C)(C)CC1CC(c2noc([C@@H](CCC(=O)O)CC(=O)Cc3ccc(Cl)cc3Cl)c2C2CC2)C1
InChIInChI=1S/C28H35Cl2NO4/c1-28(2,3)15-16-10-20(11-16)26-25(17-4-5-17)27(35-31-26)19(7-9-24(33)34)13-22(32)12-18-6-8-21(29)14-23(18)30/h6,8,14,16-17,19-20H,4-5,7,9-13,15H2,1-3H3,(H,33,34)/t16?,19-,20?/m0/s1
InChIKeyMCGZXDAVPMQGNE-AJPWXKBRSA-N
MW520.50 g/mol
LogP7.94
Rot. Bonds11

About (4S)-4-[4-cyclopropyl-3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-7-(2,4-dichlorophenyl)-6-oxoheptanoic acid

(4S)-4-[4-cyclopropyl-3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-7-(2,4-dichlorophenyl)-6-oxoheptanoic acid (PubChem CID 159525071) has the molecular formula C28H35Cl2NO4 and a molecular weight of 520.50 g/mol. Its IUPAC name is (4S)-4-[4-cyclopropyl-3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-7-(2,4-dichlorophenyl)-6-oxoheptanoic acid.

Molecular Properties

Compound Name(4S)-4-[4-cyclopropyl-3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-7-(2,4-dichlorophenyl)-6-oxoheptanoic acid
PubChem CID159525071
Molecular FormulaC28H35Cl2NO4
Molecular Weight520.50 g/mol
Exact Mass519.19
IUPAC Name(4S)-4-[4-cyclopropyl-3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-7-(2,4-dichlorophenyl)-6-oxoheptanoic acid
SMILESCC(C)(C)CC1CC(c2noc([C@@H](CCC(=O)O)CC(=O)Cc3ccc(Cl)cc3Cl)c2C2CC2)C1
InChIInChI=1S/C28H35Cl2NO4/c1-28(2,3)15-16-10-20(11-16)26-25(17-4-5-17)27(35-31-26)19(7-9-24(33)34)13-22(32)12-18-6-8-21(29)14-23(18)30/h6,8,14,16-17,19-20H,4-5,7,9-13,15H2,1-3H3,(H,33,34)/t16?,19-,20?/m0/s1
InChIKeyMCGZXDAVPMQGNE-AJPWXKBRSA-N
XLogP7.94
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.50
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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)-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
7-(2-chloro-4-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)cyclohexyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid
CID 157223287
7-(4-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid
CID 160507695
7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid
CID 157496897
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
(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
1-(2,4-dichlorophenyl)-4,5,5-trimethylhexan-2-one
CID 114967176
1-(2,4-dichlorophenyl)-4-methylpentan-2-one
CID 39348531
[3-[4-(2-chloro-4-methylphenyl)-3-oxobutyl]-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-4-yl]methyl acetate
CID 157285955
5-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116571231

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-cyclopropyl-3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-7-(2,4-dichlorophenyl)-6-oxoheptanoic acid?
The IUPAC name of (4S)-4-[4-cyclopropyl-3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-7-(2,4-dichlorophenyl)-6-oxoheptanoic acid (CID 159525071) is (4S)-4-[4-cyclopropyl-3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-7-(2,4-dichlorophenyl)-6-oxoheptanoic acid.
What is the SMILES notation for (4S)-4-[4-cyclopropyl-3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-7-(2,4-dichlorophenyl)-6-oxoheptanoic acid?
The canonical SMILES for (4S)-4-[4-cyclopropyl-3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-7-(2,4-dichlorophenyl)-6-oxoheptanoic acid is CC(C)(C)CC1CC(c2noc([C@@H](CCC(=O)O)CC(=O)Cc3ccc(Cl)cc3Cl)c2C2CC2)C1.
What is the InChIKey of (4S)-4-[4-cyclopropyl-3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-7-(2,4-dichlorophenyl)-6-oxoheptanoic acid?
The InChIKey is MCGZXDAVPMQGNE-AJPWXKBRSA-N. The full InChI is InChI=1S/C28H35Cl2NO4/c1-28(2,3)15-16-10-20(11-16)26-25(17-4-5-17)27(35-31-26)19(7-9-24(33)34)13-22(32)12-18-6-8-21(29)14-23(18)30/h6,8,14,16-17,19-20H,4-5,7,9-13,15H2,1-3H3,(H,33,34)/t16?,19-,20?/m0/s1.
What are the key properties of (4S)-4-[4-cyclopropyl-3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-7-(2,4-dichlorophenyl)-6-oxoheptanoic acid?
(4S)-4-[4-cyclopropyl-3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-7-(2,4-dichlorophenyl)-6-oxoheptanoic acid has a molecular weight of 520.50 g/mol, XLogP of 7.94, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-cyclopropyl-3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-7-(2,4-dichlorophenyl)-6-oxoheptanoic acid is sourced from PubChem (CID 159525071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).