(2R)-2-[4-(4-chlorophenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-N'-hydroxybutanediamide

C28H38ClN3O5 — CID 10256513

IUPAC(2R)-2-[4-(4-chlorophenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-N'-hydroxybutanediamide
SMILESCC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccc(Cl)cc1)CC(=O)NO)C(=O)NCCc1ccccc1
InChIInChI=1S/C28H38ClN3O5/c1-28(2,3)25(27(35)30-17-16-20-9-5-4-6-10-20)31-26(34)21(19-24(33)32-36)11-7-8-18-37-23-14-12-22(29)13-15-23/h4-6,9-10,12-15,21,25,36H,7-8,11,16-19H2,1-3H3,(H,30,35)(H,31,34)(H,32,33)/t21-,25-/m1/s1
InChIKeyBNESXKYVXODIPJ-PXDATVDWSA-N
MW532.08 g/mol
LogP4.29
Rot. Bonds14

About (2R)-2-[4-(4-chlorophenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-N'-hydroxybutanediamide

(2R)-2-[4-(4-chlorophenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-N'-hydroxybutanediamide (PubChem CID 10256513) has the molecular formula C28H38ClN3O5 and a molecular weight of 532.08 g/mol. Its IUPAC name is (2R)-2-[4-(4-chlorophenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-N'-hydroxybutanediamide.

Molecular Properties

Compound Name(2R)-2-[4-(4-chlorophenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-N'-hydroxybutanediamide
PubChem CID10256513
Molecular FormulaC28H38ClN3O5
Molecular Weight532.08 g/mol
Exact Mass531.25
IUPAC Name(2R)-2-[4-(4-chlorophenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-N'-hydroxybutanediamide
SMILESCC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccc(Cl)cc1)CC(=O)NO)C(=O)NCCc1ccccc1
InChIInChI=1S/C28H38ClN3O5/c1-28(2,3)25(27(35)30-17-16-20-9-5-4-6-10-20)31-26(34)21(19-24(33)32-36)11-7-8-18-37-23-14-12-22(29)13-15-23/h4-6,9-10,12-15,21,25,36H,7-8,11,16-19H2,1-3H3,(H,30,35)(H,31,34)(H,32,33)/t21-,25-/m1/s1
InChIKeyBNESXKYVXODIPJ-PXDATVDWSA-N
XLogP4.29
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.08
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-chlorophenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-N'-hydroxybutanediamide?
The IUPAC name of (2R)-2-[4-(4-chlorophenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-N'-hydroxybutanediamide (CID 10256513) is (2R)-2-[4-(4-chlorophenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-N'-hydroxybutanediamide.
What is the SMILES notation for (2R)-2-[4-(4-chlorophenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-N'-hydroxybutanediamide?
The canonical SMILES for (2R)-2-[4-(4-chlorophenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-N'-hydroxybutanediamide is CC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccc(Cl)cc1)CC(=O)NO)C(=O)NCCc1ccccc1.
What is the InChIKey of (2R)-2-[4-(4-chlorophenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-N'-hydroxybutanediamide?
The InChIKey is BNESXKYVXODIPJ-PXDATVDWSA-N. The full InChI is InChI=1S/C28H38ClN3O5/c1-28(2,3)25(27(35)30-17-16-20-9-5-4-6-10-20)31-26(34)21(19-24(33)32-36)11-7-8-18-37-23-14-12-22(29)13-15-23/h4-6,9-10,12-15,21,25,36H,7-8,11,16-19H2,1-3H3,(H,30,35)(H,31,34)(H,32,33)/t21-,25-/m1/s1.
What are the key properties of (2R)-2-[4-(4-chlorophenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-N'-hydroxybutanediamide?
(2R)-2-[4-(4-chlorophenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-N'-hydroxybutanediamide has a molecular weight of 532.08 g/mol, XLogP of 4.29, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-chlorophenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-N'-hydroxybutanediamide is sourced from PubChem (CID 10256513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).