(5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(2-thiophen-2-ylethyl)hexanediamide

C23H31FN2O3S — CID 21345602

IUPAC(5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(2-thiophen-2-ylethyl)hexanediamide
SMILESCC(F)(CC[C@H](C[C@@H](O)CCc1ccccc1)C(=O)NCCc1cccs1)C(N)=O
InChIInChI=1S/C23H31FN2O3S/c1-23(24,22(25)29)13-11-18(21(28)26-14-12-20-8-5-15-30-20)16-19(27)10-9-17-6-3-2-4-7-17/h2-8,15,18-19,27H,9-14,16H2,1H3,(H2,25,29)(H,26,28)/t18-,19+,23?/m1/s1
InChIKeyNKPRKJQAUFUWND-BEWYTNLXSA-N
MW434.58 g/mol
LogP3.40
Rot. Bonds13

About (5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(2-thiophen-2-ylethyl)hexanediamide

(5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(2-thiophen-2-ylethyl)hexanediamide (PubChem CID 21345602) has the molecular formula C23H31FN2O3S and a molecular weight of 434.58 g/mol. Its IUPAC name is (5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(2-thiophen-2-ylethyl)hexanediamide.

Molecular Properties

Compound Name(5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(2-thiophen-2-ylethyl)hexanediamide
PubChem CID21345602
Molecular FormulaC23H31FN2O3S
Molecular Weight434.58 g/mol
Exact Mass434.20
IUPAC Name(5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(2-thiophen-2-ylethyl)hexanediamide
SMILESCC(F)(CC[C@H](C[C@@H](O)CCc1ccccc1)C(=O)NCCc1cccs1)C(N)=O
InChIInChI=1S/C23H31FN2O3S/c1-23(24,22(25)29)13-11-18(21(28)26-14-12-20-8-5-15-30-20)16-19(27)10-9-17-6-3-2-4-7-17/h2-8,15,18-19,27H,9-14,16H2,1H3,(H2,25,29)(H,26,28)/t18-,19+,23?/m1/s1
InChIKeyNKPRKJQAUFUWND-BEWYTNLXSA-N
XLogP3.40
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(2-thiophen-2-ylethyl)hexanediamide with MolForge

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Related Compounds

(5R)-N'-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methylhexanediamide
CID 173120771
(2S)-2-amino-4-phenyl-N-(2-thiophen-2-ylethyl)butanamide
CID 104983787
(5R,7S)-2-fluoro-7-hydroxy-2-methyl-5-(methylsulfamoyl)-9-phenylnonanamide
CID 173243874
(5R)-2-hydroxy-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methylhexanediamide
CID 21345551
2-fluoro-5-[2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butyl]-2-methylhexanediamide
CID 22452343
N-(2-phenylethyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 18283562
(2R,3R)-2-hydroxy-2-methyl-3-phenyl-N-(2-thiophen-2-ylethyl)butanamide
CID 124608254
2-amino-2-phenyl-N-(2-thiophen-2-ylethyl)acetamide
CID 24704735
(2R,3R)-2,3-dihydroxy-N-methyl-N-(2-phenylethyl)-N'-(2-thiophen-2-ylethyl)butanediamide
CID 46230364
(5R,7S)-2,7-dihydroxy-2-methyl-9-phenyl-5-sulfamoylnonanamide
CID 20577858
benzyl N-[(2S)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]carbamate
CID 18111263
4-amino-2,2-dimethyl-N-(2-thiophen-2-ylethyl)butanamide
CID 115157089

Frequently Asked Questions

What is the IUPAC name of (5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(2-thiophen-2-ylethyl)hexanediamide?
The IUPAC name of (5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(2-thiophen-2-ylethyl)hexanediamide (CID 21345602) is (5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(2-thiophen-2-ylethyl)hexanediamide.
What is the SMILES notation for (5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(2-thiophen-2-ylethyl)hexanediamide?
The canonical SMILES for (5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(2-thiophen-2-ylethyl)hexanediamide is CC(F)(CC[C@H](C[C@@H](O)CCc1ccccc1)C(=O)NCCc1cccs1)C(N)=O.
What is the InChIKey of (5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(2-thiophen-2-ylethyl)hexanediamide?
The InChIKey is NKPRKJQAUFUWND-BEWYTNLXSA-N. The full InChI is InChI=1S/C23H31FN2O3S/c1-23(24,22(25)29)13-11-18(21(28)26-14-12-20-8-5-15-30-20)16-19(27)10-9-17-6-3-2-4-7-17/h2-8,15,18-19,27H,9-14,16H2,1H3,(H2,25,29)(H,26,28)/t18-,19+,23?/m1/s1.
What are the key properties of (5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(2-thiophen-2-ylethyl)hexanediamide?
(5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(2-thiophen-2-ylethyl)hexanediamide has a molecular weight of 434.58 g/mol, XLogP of 3.40, 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]-2-methyl-N'-(2-thiophen-2-ylethyl)hexanediamide is sourced from PubChem (CID 21345602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).