2-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N'-phenylbutanediamide

C29H33F2N3O3 — CID 69420986

IUPAC2-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N'-phenylbutanediamide
SMILESCCc1cccc(CNC[C@H](O)[C@@H](Cc2cc(F)cc(F)c2)C(CC(=O)Nc2ccccc2)C(N)=O)c1
InChIInChI=1S/C29H33F2N3O3/c1-2-19-7-6-8-20(11-19)17-33-18-27(35)25(14-21-12-22(30)15-23(31)13-21)26(29(32)37)16-28(36)34-24-9-4-3-5-10-24/h3-13,15,25-27,33,35H,2,14,16-18H2,1H3,(H2,32,37)(H,34,36)/t25-,26?,27-/m0/s1
InChIKeyHXHZBHDTOYDUQO-LLOGBAKRSA-N
MW509.60 g/mol
LogP3.97
Rot. Bonds13

About 2-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N'-phenylbutanediamide

2-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N'-phenylbutanediamide (PubChem CID 69420986) has the molecular formula C29H33F2N3O3 and a molecular weight of 509.60 g/mol. Its IUPAC name is 2-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N'-phenylbutanediamide.

Molecular Properties

Compound Name2-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N'-phenylbutanediamide
PubChem CID69420986
Molecular FormulaC29H33F2N3O3
Molecular Weight509.60 g/mol
Exact Mass509.25
IUPAC Name2-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N'-phenylbutanediamide
SMILESCCc1cccc(CNC[C@H](O)[C@@H](Cc2cc(F)cc(F)c2)C(CC(=O)Nc2ccccc2)C(N)=O)c1
InChIInChI=1S/C29H33F2N3O3/c1-2-19-7-6-8-20(11-19)17-33-18-27(35)25(14-21-12-22(30)15-23(31)13-21)26(29(32)37)16-28(36)34-24-9-4-3-5-10-24/h3-13,15,25-27,33,35H,2,14,16-18H2,1H3,(H2,32,37)(H,34,36)/t25-,26?,27-/m0/s1
InChIKeyHXHZBHDTOYDUQO-LLOGBAKRSA-N
XLogP3.97
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-anilino-5-oxopentanoate
CID 69320561
4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 58966755
N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 68610204
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-hydroxy-4-(propanoylamino)benzamide
CID 57487711
3-(benzenesulfonyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide
CID 57487450
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 69025655
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 76545026
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 57451498
2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-(2-hydroxypropanoyl)amino]benzamide
CID 21086585
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(4-ethoxyphenyl)acetamide
CID 21086530
(2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide
CID 21085298

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N'-phenylbutanediamide?
The IUPAC name of 2-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N'-phenylbutanediamide (CID 69420986) is 2-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N'-phenylbutanediamide.
What is the SMILES notation for 2-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N'-phenylbutanediamide?
The canonical SMILES for 2-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N'-phenylbutanediamide is CCc1cccc(CNC[C@H](O)[C@@H](Cc2cc(F)cc(F)c2)C(CC(=O)Nc2ccccc2)C(N)=O)c1.
What is the InChIKey of 2-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N'-phenylbutanediamide?
The InChIKey is HXHZBHDTOYDUQO-LLOGBAKRSA-N. The full InChI is InChI=1S/C29H33F2N3O3/c1-2-19-7-6-8-20(11-19)17-33-18-27(35)25(14-21-12-22(30)15-23(31)13-21)26(29(32)37)16-28(36)34-24-9-4-3-5-10-24/h3-13,15,25-27,33,35H,2,14,16-18H2,1H3,(H2,32,37)(H,34,36)/t25-,26?,27-/m0/s1.
What are the key properties of 2-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N'-phenylbutanediamide?
2-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N'-phenylbutanediamide has a molecular weight of 509.60 g/mol, XLogP of 3.97, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N'-phenylbutanediamide is sourced from PubChem (CID 69420986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).