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

C25H35F2N3O2 — CID 21085298

IUPAC(2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide
SMILESCCCC[C@H](N)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIInChI=1S/C25H35F2N3O2/c1-3-5-9-22(28)25(32)30-23(13-19-11-20(26)14-21(27)12-19)24(31)16-29-15-18-8-6-7-17(4-2)10-18/h6-8,10-12,14,22-24,29,31H,3-5,9,13,15-16,28H2,1-2H3,(H,30,32)/t22-,23-,24+/m0/s1
InChIKeyJMRTTYDTIXCOOR-KMDXXIMOSA-N
MW447.57 g/mol
LogP3.22
Rot. Bonds13

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

(2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide (PubChem CID 21085298) has the molecular formula C25H35F2N3O2 and a molecular weight of 447.57 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide
PubChem CID21085298
Molecular FormulaC25H35F2N3O2
Molecular Weight447.57 g/mol
Exact Mass447.27
IUPAC Name(2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide
SMILESCCCC[C@H](N)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIInChI=1S/C25H35F2N3O2/c1-3-5-9-22(28)25(32)30-23(13-19-11-20(26)14-21(27)12-19)24(31)16-29-15-18-8-6-7-17(4-2)10-18/h6-8,10-12,14,22-24,29,31H,3-5,9,13,15-16,28H2,1-2H3,(H,30,32)/t22-,23-,24+/m0/s1
InChIKeyJMRTTYDTIXCOOR-KMDXXIMOSA-N
XLogP3.22
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-amino-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride
CID 158110318
[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5-fluoro-1-oxononan-2-yl]-methylcarbamic acid
CID 69136230
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxyoctanamide;methanamine;N-methylformamide
CID 142191660
1-N-butyl-3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzene-1,3-dicarboxamide
CID 69414664
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfinyl-2-methylpropanamide
CID 142191655
N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl fluoride
CID 58759891
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
(2S)-2-acetamido-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide
CID 10144519
(2S)-2-[(2-aminoacetyl)amino]-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide;dihydrochloride
CID 162304806

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide?
The IUPAC name of (2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide (CID 21085298) is (2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide is CCCC[C@H](N)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.
What is the InChIKey of (2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide?
The InChIKey is JMRTTYDTIXCOOR-KMDXXIMOSA-N. The full InChI is InChI=1S/C25H35F2N3O2/c1-3-5-9-22(28)25(32)30-23(13-19-11-20(26)14-21(27)12-19)24(31)16-29-15-18-8-6-7-17(4-2)10-18/h6-8,10-12,14,22-24,29,31H,3-5,9,13,15-16,28H2,1-2H3,(H,30,32)/t22-,23-,24+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide?
(2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide has a molecular weight of 447.57 g/mol, XLogP of 3.22, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide is sourced from PubChem (CID 21085298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).