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

C28H38N2O4 — CID 121346104

IUPAC(4S)-4-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid
SMILESCc1ccc(NC(=O)C(CCC(=O)O)Cc2noc(C3CC(CC(C)C)C3)c2C2CC2)c(C)c1
InChIInChI=1S/C28H38N2O4/c1-16(2)11-19-13-22(14-19)27-26(20-6-7-20)24(30-34-27)15-21(8-10-25(31)32)28(33)29-23-9-5-17(3)12-18(23)4/h5,9,12,16,19-22H,6-8,10-11,13-15H2,1-4H3,(H,29,33)(H,31,32)
InChIKeySZAAPWZZONOHSO-UHFFFAOYSA-N
MW466.62 g/mol
LogP6.37
Rot. Bonds11

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

(4S)-4-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid (PubChem CID 121346104) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is (4S)-4-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid
PubChem CID121346104
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Name(4S)-4-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid
SMILESCc1ccc(NC(=O)C(CCC(=O)O)Cc2noc(C3CC(CC(C)C)C3)c2C2CC2)c(C)c1
InChIInChI=1S/C28H38N2O4/c1-16(2)11-19-13-22(14-19)27-26(20-6-7-20)24(30-34-27)15-21(8-10-25(31)32)28(33)29-23-9-5-17(3)12-18(23)4/h5,9,12,16,19-22H,6-8,10-11,13-15H2,1-4H3,(H,29,33)(H,31,32)
InChIKeySZAAPWZZONOHSO-UHFFFAOYSA-N
XLogP6.37
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid (CID 121346104) is (4S)-4-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid is Cc1ccc(NC(=O)C(CCC(=O)O)Cc2noc(C3CC(CC(C)C)C3)c2C2CC2)c(C)c1.
What is the InChIKey of (4S)-4-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid?
The InChIKey is SZAAPWZZONOHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-16(2)11-19-13-22(14-19)27-26(20-6-7-20)24(30-34-27)15-21(8-10-25(31)32)28(33)29-23-9-5-17(3)12-18(23)4/h5,9,12,16,19-22H,6-8,10-11,13-15H2,1-4H3,(H,29,33)(H,31,32).
What are the key properties of (4S)-4-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid?
(4S)-4-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid has a molecular weight of 466.62 g/mol, XLogP of 6.37, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid is sourced from PubChem (CID 121346104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).