(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(4-phenoxybutyl)butanediamide

C21H33N3O5 — CID 10001450

IUPAC(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(4-phenoxybutyl)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccccc1)CC(=O)NO)C(C)(C)C
InChIInChI=1S/C21H33N3O5/c1-21(2,3)18(20(27)22-4)23-19(26)15(14-17(25)24-28)10-8-9-13-29-16-11-6-5-7-12-16/h5-7,11-12,15,18,28H,8-10,13-14H2,1-4H3,(H,22,27)(H,23,26)(H,24,25)/t15-,18-/m1/s1
InChIKeyAKPXMDCVGKJBIP-CRAIPNDOSA-N
MW407.51 g/mol
LogP2.02
Rot. Bonds11

About (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(4-phenoxybutyl)butanediamide

(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(4-phenoxybutyl)butanediamide (PubChem CID 10001450) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(4-phenoxybutyl)butanediamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(4-phenoxybutyl)butanediamide
PubChem CID10001450
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Name(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(4-phenoxybutyl)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccccc1)CC(=O)NO)C(C)(C)C
InChIInChI=1S/C21H33N3O5/c1-21(2,3)18(20(27)22-4)23-19(26)15(14-17(25)24-28)10-8-9-13-29-16-11-6-5-7-12-16/h5-7,11-12,15,18,28H,8-10,13-14H2,1-4H3,(H,22,27)(H,23,26)(H,24,25)/t15-,18-/m1/s1
InChIKeyAKPXMDCVGKJBIP-CRAIPNDOSA-N
XLogP2.02
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.02
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)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(4-phenoxybutyl)butanediamide?
The IUPAC name of (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(4-phenoxybutyl)butanediamide (CID 10001450) is (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(4-phenoxybutyl)butanediamide.
What is the SMILES notation for (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(4-phenoxybutyl)butanediamide?
The canonical SMILES for (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(4-phenoxybutyl)butanediamide is CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccccc1)CC(=O)NO)C(C)(C)C.
What is the InChIKey of (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(4-phenoxybutyl)butanediamide?
The InChIKey is AKPXMDCVGKJBIP-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-21(2,3)18(20(27)22-4)23-19(26)15(14-17(25)24-28)10-8-9-13-29-16-11-6-5-7-12-16/h5-7,11-12,15,18,28H,8-10,13-14H2,1-4H3,(H,22,27)(H,23,26)(H,24,25)/t15-,18-/m1/s1.
What are the key properties of (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(4-phenoxybutyl)butanediamide?
(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(4-phenoxybutyl)butanediamide has a molecular weight of 407.51 g/mol, XLogP of 2.02, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(4-phenoxybutyl)butanediamide is sourced from PubChem (CID 10001450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).