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

C26H33ClN2O4 — CID 71127467

IUPAC(3R)-5-(2-chloro-5-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoic acid
SMILESCc1ccc(Cl)c(NC(=O)C[C@H](CC(=O)O)c2noc(C3CC(CC(C)C)C3)c2C2CC2)c1
InChIInChI=1S/C26H33ClN2O4/c1-14(2)8-16-10-19(11-16)26-24(17-5-6-17)25(29-33-26)18(13-23(31)32)12-22(30)28-21-9-15(3)4-7-20(21)27/h4,7,9,14,16-19H,5-6,8,10-13H2,1-3H3,(H,28,30)(H,31,32)/t16?,18-,19?/m1/s1
InChIKeyGJVLJGNLTQOUIZ-CUYAVPTFSA-N
MW473.01 g/mol
LogP6.64
Rot. Bonds10

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

(3R)-5-(2-chloro-5-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoic acid (PubChem CID 71127467) has the molecular formula C26H33ClN2O4 and a molecular weight of 473.01 g/mol. Its IUPAC name is (3R)-5-(2-chloro-5-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(3R)-5-(2-chloro-5-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoic acid
PubChem CID71127467
Molecular FormulaC26H33ClN2O4
Molecular Weight473.01 g/mol
Exact Mass472.21
IUPAC Name(3R)-5-(2-chloro-5-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoic acid
SMILESCc1ccc(Cl)c(NC(=O)C[C@H](CC(=O)O)c2noc(C3CC(CC(C)C)C3)c2C2CC2)c1
InChIInChI=1S/C26H33ClN2O4/c1-14(2)8-16-10-19(11-16)26-24(17-5-6-17)25(29-33-26)18(13-23(31)32)12-22(30)28-21-9-15(3)4-7-20(21)27/h4,7,9,14,16-19H,5-6,8,10-13H2,1-3H3,(H,28,30)(H,31,32)/t16?,18-,19?/m1/s1
InChIKeyGJVLJGNLTQOUIZ-CUYAVPTFSA-N
XLogP6.64
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.01
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-(2-chloro-5-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoic acid?
The IUPAC name of (3R)-5-(2-chloro-5-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoic acid (CID 71127467) is (3R)-5-(2-chloro-5-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoic acid.
What is the SMILES notation for (3R)-5-(2-chloro-5-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoic acid?
The canonical SMILES for (3R)-5-(2-chloro-5-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoic acid is Cc1ccc(Cl)c(NC(=O)C[C@H](CC(=O)O)c2noc(C3CC(CC(C)C)C3)c2C2CC2)c1.
What is the InChIKey of (3R)-5-(2-chloro-5-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoic acid?
The InChIKey is GJVLJGNLTQOUIZ-CUYAVPTFSA-N. The full InChI is InChI=1S/C26H33ClN2O4/c1-14(2)8-16-10-19(11-16)26-24(17-5-6-17)25(29-33-26)18(13-23(31)32)12-22(30)28-21-9-15(3)4-7-20(21)27/h4,7,9,14,16-19H,5-6,8,10-13H2,1-3H3,(H,28,30)(H,31,32)/t16?,18-,19?/m1/s1.
What are the key properties of (3R)-5-(2-chloro-5-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoic acid?
(3R)-5-(2-chloro-5-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoic acid has a molecular weight of 473.01 g/mol, XLogP of 6.64, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(2-chloro-5-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoic acid is sourced from PubChem (CID 71127467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).