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

C26H41ClN4O5 — CID 10256290

IUPAC(2R)-2-[4-(4-chlorophenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]-N'-hydroxybutanediamide
SMILESCC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccc(Cl)cc1)CC(=O)NO)C(=O)NCCN1CCCC1
InChIInChI=1S/C26H41ClN4O5/c1-26(2,3)23(25(34)28-13-16-31-14-5-6-15-31)29-24(33)19(18-22(32)30-35)8-4-7-17-36-21-11-9-20(27)10-12-21/h9-12,19,23,35H,4-8,13-18H2,1-3H3,(H,28,34)(H,29,33)(H,30,32)/t19-,23-/m1/s1
InChIKeyRLERLGNKRGQTKW-AUSIDOKSSA-N
MW525.09 g/mol
LogP3.14
Rot. Bonds14

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

(2R)-2-[4-(4-chlorophenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]-N'-hydroxybutanediamide (PubChem CID 10256290) has the molecular formula C26H41ClN4O5 and a molecular weight of 525.09 g/mol. Its IUPAC name is (2R)-2-[4-(4-chlorophenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]-N'-hydroxybutanediamide.

Molecular Properties

Compound Name(2R)-2-[4-(4-chlorophenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]-N'-hydroxybutanediamide
PubChem CID10256290
Molecular FormulaC26H41ClN4O5
Molecular Weight525.09 g/mol
Exact Mass524.28
IUPAC Name(2R)-2-[4-(4-chlorophenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]-N'-hydroxybutanediamide
SMILESCC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccc(Cl)cc1)CC(=O)NO)C(=O)NCCN1CCCC1
InChIInChI=1S/C26H41ClN4O5/c1-26(2,3)23(25(34)28-13-16-31-14-5-6-15-31)29-24(33)19(18-22(32)30-35)8-4-7-17-36-21-11-9-20(27)10-12-21/h9-12,19,23,35H,4-8,13-18H2,1-3H3,(H,28,34)(H,29,33)(H,30,32)/t19-,23-/m1/s1
InChIKeyRLERLGNKRGQTKW-AUSIDOKSSA-N
XLogP3.14
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.09
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-pyrrolidin-1-ylethylamino)butan-2-yl]-N'-hydroxybutanediamide?
The IUPAC name of (2R)-2-[4-(4-chlorophenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]-N'-hydroxybutanediamide (CID 10256290) is (2R)-2-[4-(4-chlorophenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)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-pyrrolidin-1-ylethylamino)butan-2-yl]-N'-hydroxybutanediamide?
The canonical SMILES for (2R)-2-[4-(4-chlorophenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]-N'-hydroxybutanediamide is CC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccc(Cl)cc1)CC(=O)NO)C(=O)NCCN1CCCC1.
What is the InChIKey of (2R)-2-[4-(4-chlorophenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]-N'-hydroxybutanediamide?
The InChIKey is RLERLGNKRGQTKW-AUSIDOKSSA-N. The full InChI is InChI=1S/C26H41ClN4O5/c1-26(2,3)23(25(34)28-13-16-31-14-5-6-15-31)29-24(33)19(18-22(32)30-35)8-4-7-17-36-21-11-9-20(27)10-12-21/h9-12,19,23,35H,4-8,13-18H2,1-3H3,(H,28,34)(H,29,33)(H,30,32)/t19-,23-/m1/s1.
What are the key properties of (2R)-2-[4-(4-chlorophenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]-N'-hydroxybutanediamide?
(2R)-2-[4-(4-chlorophenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]-N'-hydroxybutanediamide has a molecular weight of 525.09 g/mol, XLogP of 3.14, 14 rotatable bonds, 4 hydrogen bond donors, and 6 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-pyrrolidin-1-ylethylamino)butan-2-yl]-N'-hydroxybutanediamide is sourced from PubChem (CID 10256290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).