(5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-N'-(2-methoxyethyl)-2-methylhexanediamide

C20H31FN2O4 — CID 21345592

IUPAC(5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-N'-(2-methoxyethyl)-2-methylhexanediamide
SMILESCOCCNC(=O)[C@H](CCC(C)(F)C(N)=O)C[C@@H](O)CCc1ccccc1
InChIInChI=1S/C20H31FN2O4/c1-20(21,19(22)26)11-10-16(18(25)23-12-13-27-2)14-17(24)9-8-15-6-4-3-5-7-15/h3-7,16-17,24H,8-14H2,1-2H3,(H2,22,26)(H,23,25)/t16-,17+,20?/m1/s1
InChIKeyNUAJOSJYMAKUSP-LIHHCBPRSA-N
MW382.48 g/mol
LogP1.74
Rot. Bonds13

About (5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-N'-(2-methoxyethyl)-2-methylhexanediamide

(5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-N'-(2-methoxyethyl)-2-methylhexanediamide (PubChem CID 21345592) has the molecular formula C20H31FN2O4 and a molecular weight of 382.48 g/mol. Its IUPAC name is (5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-N'-(2-methoxyethyl)-2-methylhexanediamide.

Molecular Properties

Compound Name(5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-N'-(2-methoxyethyl)-2-methylhexanediamide
PubChem CID21345592
Molecular FormulaC20H31FN2O4
Molecular Weight382.48 g/mol
Exact Mass382.23
IUPAC Name(5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-N'-(2-methoxyethyl)-2-methylhexanediamide
SMILESCOCCNC(=O)[C@H](CCC(C)(F)C(N)=O)C[C@@H](O)CCc1ccccc1
InChIInChI=1S/C20H31FN2O4/c1-20(21,19(22)26)11-10-16(18(25)23-12-13-27-2)14-17(24)9-8-15-6-4-3-5-7-15/h3-7,16-17,24H,8-14H2,1-2H3,(H2,22,26)(H,23,25)/t16-,17+,20?/m1/s1
InChIKeyNUAJOSJYMAKUSP-LIHHCBPRSA-N
XLogP1.74
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-N'-(2-methoxyethyl)-2-methylhexanediamide?
The IUPAC name of (5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-N'-(2-methoxyethyl)-2-methylhexanediamide (CID 21345592) is (5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-N'-(2-methoxyethyl)-2-methylhexanediamide.
What is the SMILES notation for (5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-N'-(2-methoxyethyl)-2-methylhexanediamide?
The canonical SMILES for (5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-N'-(2-methoxyethyl)-2-methylhexanediamide is COCCNC(=O)[C@H](CCC(C)(F)C(N)=O)C[C@@H](O)CCc1ccccc1.
What is the InChIKey of (5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-N'-(2-methoxyethyl)-2-methylhexanediamide?
The InChIKey is NUAJOSJYMAKUSP-LIHHCBPRSA-N. The full InChI is InChI=1S/C20H31FN2O4/c1-20(21,19(22)26)11-10-16(18(25)23-12-13-27-2)14-17(24)9-8-15-6-4-3-5-7-15/h3-7,16-17,24H,8-14H2,1-2H3,(H2,22,26)(H,23,25)/t16-,17+,20?/m1/s1.
What are the key properties of (5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-N'-(2-methoxyethyl)-2-methylhexanediamide?
(5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-N'-(2-methoxyethyl)-2-methylhexanediamide has a molecular weight of 382.48 g/mol, XLogP of 1.74, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-N'-(2-methoxyethyl)-2-methylhexanediamide is sourced from PubChem (CID 21345592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).