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

C24H29F4N3O4 — CID 137366051

IUPAC2-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
SMILESCOc1ccc([C@H](NC(=O)C(N)Cc2cccc(F)c2)C(=O)N[C@@H](C(C)C)[C@H](O)C(F)(F)F)cc1
InChIInChI=1S/C24H29F4N3O4/c1-13(2)19(21(32)24(26,27)28)30-23(34)20(15-7-9-17(35-3)10-8-15)31-22(33)18(29)12-14-5-4-6-16(25)11-14/h4-11,13,18-21,32H,12,29H2,1-3H3,(H,30,34)(H,31,33)/t18?,19-,20-,21-/m0/s1
InChIKeyIHDLAHQXCHYWAU-KTYMLHDXSA-N
MW499.51 g/mol
LogP2.63
Rot. Bonds10

About 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

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 (PubChem CID 137366051) has the molecular formula C24H29F4N3O4 and a molecular weight of 499.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID137366051
Molecular FormulaC24H29F4N3O4
Molecular Weight499.51 g/mol
Exact Mass499.21
IUPAC Name2-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
SMILESCOc1ccc([C@H](NC(=O)C(N)Cc2cccc(F)c2)C(=O)N[C@@H](C(C)C)[C@H](O)C(F)(F)F)cc1
InChIInChI=1S/C24H29F4N3O4/c1-13(2)19(21(32)24(26,27)28)30-23(34)20(15-7-9-17(35-3)10-8-15)31-22(33)18(29)12-14-5-4-6-16(25)11-14/h4-11,13,18-21,32H,12,29H2,1-3H3,(H,30,34)(H,31,33)/t18?,19-,20-,21-/m0/s1
InChIKeyIHDLAHQXCHYWAU-KTYMLHDXSA-N
XLogP2.63
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

[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
(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
(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-[[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
(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-fluorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
CID 137365529
3-chloro-N-[3-(3-fluorophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]benzamide
CID 145361298
(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide
CID 159920814
(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
(4S)-4-[[(2S)-2-[[(2R)-2-(2,3-dicyanophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 138618646
(2S)-2-[[2,2-difluoro-2-(3-fluorophenyl)acetyl]amino]-3-hydroxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
CID 137365579
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc([C@H](NC(=O)C(N)Cc2cccc(F)c2)C(=O)N[C@@H](C(C)C)[C@H](O)C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is IHDLAHQXCHYWAU-KTYMLHDXSA-N. The full InChI is InChI=1S/C24H29F4N3O4/c1-13(2)19(21(32)24(26,27)28)30-23(34)20(15-7-9-17(35-3)10-8-15)31-22(33)18(29)12-14-5-4-6-16(25)11-14/h4-11,13,18-21,32H,12,29H2,1-3H3,(H,30,34)(H,31,33)/t18?,19-,20-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 499.51 g/mol, XLogP of 2.63, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137366051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).