N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide;hydrochloride

C29H39ClF5N3O5S — CID 162312662

IUPACN-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide;hydrochloride
SMILESCCCCS(=O)(=O)C[C@@H](NC(=O)CC(F)(F)F)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.Cl
InChIInChI=1S/C29H38F5N3O5S.ClH/c1-3-5-9-43(41,42)18-25(36-27(39)15-29(32,33)34)28(40)37-24(13-21-11-22(30)14-23(31)12-21)26(38)17-35-16-20-8-6-7-19(4-2)10-20;/h6-8,10-12,14,24-26,35,38H,3-5,9,13,15-18H2,1-2H3,(H,36,39)(H,37,40);1H/t24-,25+,26+;/m0./s1
InChIKeyCIXOXDBREIFRMB-ZKQMNOEESA-N
MW672.16 g/mol
LogP3.78
Rot. Bonds17

About N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide;hydrochloride

N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide;hydrochloride (PubChem CID 162312662) has the molecular formula C29H39ClF5N3O5S and a molecular weight of 672.16 g/mol. Its IUPAC name is N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide;hydrochloride
PubChem CID162312662
Molecular FormulaC29H39ClF5N3O5S
Molecular Weight672.16 g/mol
Exact Mass671.22
IUPAC NameN-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide;hydrochloride
SMILESCCCCS(=O)(=O)C[C@@H](NC(=O)CC(F)(F)F)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.Cl
InChIInChI=1S/C29H38F5N3O5S.ClH/c1-3-5-9-43(41,42)18-25(36-27(39)15-29(32,33)34)28(40)37-24(13-21-11-22(30)14-23(31)12-21)26(38)17-35-16-20-8-6-7-19(4-2)10-20;/h6-8,10-12,14,24-26,35,38H,3-5,9,13,15-18H2,1-2H3,(H,36,39)(H,37,40);1H/t24-,25+,26+;/m0./s1
InChIKeyCIXOXDBREIFRMB-ZKQMNOEESA-N
XLogP3.78
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.16
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide;hydrochloride with MolForge

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Related Compounds

(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
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
(2S)-2-acetamido-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide
CID 10144519
N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]cyclopropanecarboxamide
CID 10121332
N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]cyclopropanecarboxamide;hydrochloride
CID 162309358
N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 10122712
(2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride
CID 162333739
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]-2-methylpropanamide
CID 10211520
(2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide
CID 21085298
(2S)-2-(3-acetamidopropanoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide
CID 58759966
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
methyl N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]carbamate
CID 10231990

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide;hydrochloride?
The IUPAC name of N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide;hydrochloride (CID 162312662) is N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide;hydrochloride.
What is the SMILES notation for N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide;hydrochloride?
The canonical SMILES for N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide;hydrochloride is CCCCS(=O)(=O)C[C@@H](NC(=O)CC(F)(F)F)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.Cl.
What is the InChIKey of N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide;hydrochloride?
The InChIKey is CIXOXDBREIFRMB-ZKQMNOEESA-N. The full InChI is InChI=1S/C29H38F5N3O5S.ClH/c1-3-5-9-43(41,42)18-25(36-27(39)15-29(32,33)34)28(40)37-24(13-21-11-22(30)14-23(31)12-21)26(38)17-35-16-20-8-6-7-19(4-2)10-20;/h6-8,10-12,14,24-26,35,38H,3-5,9,13,15-18H2,1-2H3,(H,36,39)(H,37,40);1H/t24-,25+,26+;/m0./s1.
What are the key properties of N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide;hydrochloride?
N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide;hydrochloride has a molecular weight of 672.16 g/mol, XLogP of 3.78, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide;hydrochloride is sourced from PubChem (CID 162312662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).