4-[[2-[[2-amino-3-(3-chlorophenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide

C26H30ClF5N4O4 — CID 137364826

IUPAC4-[[2-[[2-amino-3-(3-chlorophenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide
SMILESCC(C)C(NC(=O)C(NC(=O)C(N)Cc1cccc(Cl)c1)c1ccccc1)C(O)C(F)(F)C(=O)NCC(F)(F)F
InChIInChI=1S/C26H30ClF5N4O4/c1-14(2)19(21(37)26(31,32)24(40)34-13-25(28,29)30)35-23(39)20(16-8-4-3-5-9-16)36-22(38)18(33)12-15-7-6-10-17(27)11-15/h3-11,14,18-21,37H,12-13,33H2,1-2H3,(H,34,40)(H,35,39)(H,36,38)
InChIKeyCRGQTKMKQOPGJR-UHFFFAOYSA-N
MW592.99 g/mol
LogP2.88
Rot. Bonds12

About 4-[[2-[[2-amino-3-(3-chlorophenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide

4-[[2-[[2-amino-3-(3-chlorophenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide (PubChem CID 137364826) has the molecular formula C26H30ClF5N4O4 and a molecular weight of 592.99 g/mol. Its IUPAC name is 4-[[2-[[2-amino-3-(3-chlorophenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide.

Molecular Properties

Compound Name4-[[2-[[2-amino-3-(3-chlorophenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide
PubChem CID137364826
Molecular FormulaC26H30ClF5N4O4
Molecular Weight592.99 g/mol
Exact Mass592.19
IUPAC Name4-[[2-[[2-amino-3-(3-chlorophenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide
SMILESCC(C)C(NC(=O)C(NC(=O)C(N)Cc1cccc(Cl)c1)c1ccccc1)C(O)C(F)(F)C(=O)NCC(F)(F)F
InChIInChI=1S/C26H30ClF5N4O4/c1-14(2)19(21(37)26(31,32)24(40)34-13-25(28,29)30)35-23(39)20(16-8-4-3-5-9-16)36-22(38)18(33)12-15-7-6-10-17(27)11-15/h3-11,14,18-21,37H,12-13,33H2,1-2H3,(H,34,40)(H,35,39)(H,36,38)
InChIKeyCRGQTKMKQOPGJR-UHFFFAOYSA-N
XLogP2.88
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.99
LogP ≤ 52.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[[2-amino-3-(3-chlorophenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide with MolForge

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Related Compounds

[3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid
CID 137365035
(2R)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-2-oxo-1-phenyl-4-propan-2-ylhexyl]propanamide
CID 157213515
(2S)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-2-oxo-1-phenyl-4-propan-2-ylhexyl]propanamide
CID 157213514
4-[(2-amino-2-phenylacetyl)amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride
CID 137364930
(3R,4S,7S)-7-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-2,2-difluoro-3-hydroxy-7-(4-methoxyphenyl)-6-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide
CID 159230721
[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamic acid
CID 137365982
N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide
CID 137364811
N-[3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]benzamide
CID 137364800
2-amino-3-(3-fluorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]ethyl]propanamide
CID 137366051
(2S)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(3-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide
CID 161471334
4-[(2-amino-3-phenylpropanoyl)amino]-2,2-difluoro-3-hydroxy-N-(2,2,2-trifluoroethyl)butanamide
CID 166734854
(4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride
CID 122689623

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-amino-3-(3-chlorophenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide?
The IUPAC name of 4-[[2-[[2-amino-3-(3-chlorophenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide (CID 137364826) is 4-[[2-[[2-amino-3-(3-chlorophenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide.
What is the SMILES notation for 4-[[2-[[2-amino-3-(3-chlorophenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide?
The canonical SMILES for 4-[[2-[[2-amino-3-(3-chlorophenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide is CC(C)C(NC(=O)C(NC(=O)C(N)Cc1cccc(Cl)c1)c1ccccc1)C(O)C(F)(F)C(=O)NCC(F)(F)F.
What is the InChIKey of 4-[[2-[[2-amino-3-(3-chlorophenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide?
The InChIKey is CRGQTKMKQOPGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF5N4O4/c1-14(2)19(21(37)26(31,32)24(40)34-13-25(28,29)30)35-23(39)20(16-8-4-3-5-9-16)36-22(38)18(33)12-15-7-6-10-17(27)11-15/h3-11,14,18-21,37H,12-13,33H2,1-2H3,(H,34,40)(H,35,39)(H,36,38).
What are the key properties of 4-[[2-[[2-amino-3-(3-chlorophenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide?
4-[[2-[[2-amino-3-(3-chlorophenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide has a molecular weight of 592.99 g/mol, XLogP of 2.88, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-amino-3-(3-chlorophenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide is sourced from PubChem (CID 137364826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).