(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,3-dimethylanilino)-5-oxopentanoic acid

C27H36N2O4 — CID 177382009

IUPAC(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,3-dimethylanilino)-5-oxopentanoic acid
SMILESCc1cccc(NC(=O)C[C@H](CC(=O)O)c2noc(C3CC(CC(C)C)C3)c2C2CC2)c1C
InChIInChI=1S/C27H36N2O4/c1-15(2)10-18-11-21(12-18)27-25(19-8-9-19)26(29-33-27)20(14-24(31)32)13-23(30)28-22-7-5-6-16(3)17(22)4/h5-7,15,18-21H,8-14H2,1-4H3,(H,28,30)(H,31,32)/t18?,20-,21?/m1/s1
InChIKeyVHSAWNCZJUAORA-VEDCXYSMSA-N
MW452.60 g/mol
LogP6.30
Rot. Bonds10

About (3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,3-dimethylanilino)-5-oxopentanoic acid

(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,3-dimethylanilino)-5-oxopentanoic acid (PubChem CID 177382009) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is (3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,3-dimethylanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,3-dimethylanilino)-5-oxopentanoic acid
PubChem CID177382009
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,3-dimethylanilino)-5-oxopentanoic acid
SMILESCc1cccc(NC(=O)C[C@H](CC(=O)O)c2noc(C3CC(CC(C)C)C3)c2C2CC2)c1C
InChIInChI=1S/C27H36N2O4/c1-15(2)10-18-11-21(12-18)27-25(19-8-9-19)26(29-33-27)20(14-24(31)32)13-23(30)28-22-7-5-6-16(3)17(22)4/h5-7,15,18-21H,8-14H2,1-4H3,(H,28,30)(H,31,32)/t18?,20-,21?/m1/s1
InChIKeyVHSAWNCZJUAORA-VEDCXYSMSA-N
XLogP6.30
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,3-dimethylanilino)-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid
CID 71134781
3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-[(2-methoxy-4-methylphenyl)methylamino]-5-oxopentanoic acid
CID 71135782
(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylsulfonylhexanediamide
CID 121345663
(4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-7-(2,4-dimethylphenyl)-N-methylsulfonyl-6-oxoheptanamide
CID 158763872
3-[(2S)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,4-dimethylphenyl)-4-oxopentyl]-4H-1,2-oxazol-5-one
CID 147352057
tert-butyl 5-[tert-butyl(diphenyl)silyl]oxy-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]pentanoate
CID 71127323
(4S)-6-[2-chloro-4-(hydroxymethyl)anilino]-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid
CID 121346069
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
2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 56764466
N-(2,3-dimethylphenyl)-2-(2-methylpropylamino)acetamide
CID 108993242
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
(4S)-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid
CID 121345982

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,3-dimethylanilino)-5-oxopentanoic acid?
The IUPAC name of (3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,3-dimethylanilino)-5-oxopentanoic acid (CID 177382009) is (3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,3-dimethylanilino)-5-oxopentanoic acid.
What is the SMILES notation for (3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,3-dimethylanilino)-5-oxopentanoic acid?
The canonical SMILES for (3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,3-dimethylanilino)-5-oxopentanoic acid is Cc1cccc(NC(=O)C[C@H](CC(=O)O)c2noc(C3CC(CC(C)C)C3)c2C2CC2)c1C.
What is the InChIKey of (3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,3-dimethylanilino)-5-oxopentanoic acid?
The InChIKey is VHSAWNCZJUAORA-VEDCXYSMSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-15(2)10-18-11-21(12-18)27-25(19-8-9-19)26(29-33-27)20(14-24(31)32)13-23(30)28-22-7-5-6-16(3)17(22)4/h5-7,15,18-21H,8-14H2,1-4H3,(H,28,30)(H,31,32)/t18?,20-,21?/m1/s1.
What are the key properties of (3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,3-dimethylanilino)-5-oxopentanoic acid?
(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,3-dimethylanilino)-5-oxopentanoic acid has a molecular weight of 452.60 g/mol, XLogP of 6.30, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,3-dimethylanilino)-5-oxopentanoic acid is sourced from PubChem (CID 177382009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).