(2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(ethoxymethyl)piperidin-1-yl]-4-methylsulfanylbutanamide

C32H47F2N3O3S — CID 68662817

IUPAC(2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(ethoxymethyl)piperidin-1-yl]-4-methylsulfanylbutanamide
SMILESCCOCC1CCN([C@@H](CCSC)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(CC)c2)CC1
InChIInChI=1S/C32H47F2N3O3S/c1-4-23-7-6-8-25(15-23)20-35-21-31(38)29(18-26-16-27(33)19-28(34)17-26)36-32(39)30(11-14-41-3)37-12-9-24(10-13-37)22-40-5-2/h6-8,15-17,19,24,29-31,35,38H,4-5,9-14,18,20-22H2,1-3H3,(H,36,39)/t29-,30-,31-/m0/s1
InChIKeyHRSUOWAZQMXCID-CHQNGUEUSA-N
MW591.81 g/mol
LogP4.58
Rot. Bonds17

About (2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(ethoxymethyl)piperidin-1-yl]-4-methylsulfanylbutanamide

(2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(ethoxymethyl)piperidin-1-yl]-4-methylsulfanylbutanamide (PubChem CID 68662817) has the molecular formula C32H47F2N3O3S and a molecular weight of 591.81 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(ethoxymethyl)piperidin-1-yl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(ethoxymethyl)piperidin-1-yl]-4-methylsulfanylbutanamide
PubChem CID68662817
Molecular FormulaC32H47F2N3O3S
Molecular Weight591.81 g/mol
Exact Mass591.33
IUPAC Name(2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(ethoxymethyl)piperidin-1-yl]-4-methylsulfanylbutanamide
SMILESCCOCC1CCN([C@@H](CCSC)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(CC)c2)CC1
InChIInChI=1S/C32H47F2N3O3S/c1-4-23-7-6-8-25(15-23)20-35-21-31(38)29(18-26-16-27(33)19-28(34)17-26)36-32(39)30(11-14-41-3)37-12-9-24(10-13-37)22-40-5-2/h6-8,15-17,19,24,29-31,35,38H,4-5,9-14,18,20-22H2,1-3H3,(H,36,39)/t29-,30-,31-/m0/s1
InChIKeyHRSUOWAZQMXCID-CHQNGUEUSA-N
XLogP4.58
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.81
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(ethoxymethyl)piperidin-1-yl]-4-methylsulfanylbutanamide with MolForge

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Related Compounds

(2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfanyl-2-(4-propoxypiperidin-1-yl)butanamide
CID 69055941
2-amino-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfinylbutanamide
CID 21085481
(2R)-2-amino-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfinylbutanamide
CID 57487506
methyl N-[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamodithioate
CID 58966635
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
(2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide
CID 21085298
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfinyl-2-methylpropanamide
CID 142191655
1-acetyl-N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 10190437
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(dipropylamino)-2-oxoethoxy]acetamide
CID 58802782
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(4-ethoxyphenyl)acetamide
CID 21086530
N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]butanamide
CID 58802743
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide
CID 68607557

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(ethoxymethyl)piperidin-1-yl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(ethoxymethyl)piperidin-1-yl]-4-methylsulfanylbutanamide (CID 68662817) is (2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(ethoxymethyl)piperidin-1-yl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(ethoxymethyl)piperidin-1-yl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(ethoxymethyl)piperidin-1-yl]-4-methylsulfanylbutanamide is CCOCC1CCN([C@@H](CCSC)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(CC)c2)CC1.
What is the InChIKey of (2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(ethoxymethyl)piperidin-1-yl]-4-methylsulfanylbutanamide?
The InChIKey is HRSUOWAZQMXCID-CHQNGUEUSA-N. The full InChI is InChI=1S/C32H47F2N3O3S/c1-4-23-7-6-8-25(15-23)20-35-21-31(38)29(18-26-16-27(33)19-28(34)17-26)36-32(39)30(11-14-41-3)37-12-9-24(10-13-37)22-40-5-2/h6-8,15-17,19,24,29-31,35,38H,4-5,9-14,18,20-22H2,1-3H3,(H,36,39)/t29-,30-,31-/m0/s1.
What are the key properties of (2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(ethoxymethyl)piperidin-1-yl]-4-methylsulfanylbutanamide?
(2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(ethoxymethyl)piperidin-1-yl]-4-methylsulfanylbutanamide has a molecular weight of 591.81 g/mol, XLogP of 4.58, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(ethoxymethyl)piperidin-1-yl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 68662817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).