(2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[1-(2-methylpropyl)triazole-4-carbonyl]amino]pentanoic acid;methane;3-(2-methylpropyl)-1,2-oxazole-5-carboxylic acid

C54H66Cl2F2N6O10 — CID 165052704

IUPAC(2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[1-(2-methylpropyl)triazole-4-carbonyl]amino]pentanoic acid;methane;3-(2-methylpropyl)-1,2-oxazole-5-carboxylic acid
SMILESC.CC(C)Cc1cc(C(=O)O)on1.CC(C)Cn1cc(C(=O)N[C@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@](C)(CO)C(=O)O)nn1.C[C@@](CO)(C[C@H](N)Cc1ccc(-c2cc(Cl)ccc2F)cc1)C(=O)O
InChIInChI=1S/C26H30ClFN4O4.C19H21ClFNO3.C8H11NO3.CH4/c1-16(2)13-32-14-23(30-31-32)24(34)29-20(12-26(3,15-33)25(35)36)10-17-4-6-18(7-5-17)21-11-19(27)8-9-22(21)28;1-19(11-23,18(24)25)10-15(22)8-12-2-4-13(5-3-12)16-9-14(20)6-7-17(16)21;1-5(2)3-6-4-7(8(10)11)12-9-6;/h4-9,11,14,16,20,33H,10,12-13,15H2,1-3H3,(H,29,34)(H,35,36);2-7,9,15,23H,8,10-11,22H2,1H3,(H,24,25);4-5H,3H2,1-2H3,(H,10,11);1H4/t20-,26+;15-,19+;;/m11../s1
InChIKeyPXOQZTRWAPJVBS-FZWRIOQVSA-N
MW1068.06 g/mol
LogP9.90
Rot. Bonds21

About (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[1-(2-methylpropyl)triazole-4-carbonyl]amino]pentanoic acid;methane;3-(2-methylpropyl)-1,2-oxazole-5-carboxylic acid

(2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[1-(2-methylpropyl)triazole-4-carbonyl]amino]pentanoic acid;methane;3-(2-methylpropyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 165052704) has the molecular formula C54H66Cl2F2N6O10 and a molecular weight of 1068.06 g/mol. Its IUPAC name is (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[1-(2-methylpropyl)triazole-4-carbonyl]amino]pentanoic acid;methane;3-(2-methylpropyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[1-(2-methylpropyl)triazole-4-carbonyl]amino]pentanoic acid;methane;3-(2-methylpropyl)-1,2-oxazole-5-carboxylic acid
PubChem CID165052704
Molecular FormulaC54H66Cl2F2N6O10
Molecular Weight1068.06 g/mol
Exact Mass1066.42
IUPAC Name(2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[1-(2-methylpropyl)triazole-4-carbonyl]amino]pentanoic acid;methane;3-(2-methylpropyl)-1,2-oxazole-5-carboxylic acid
SMILESC.CC(C)Cc1cc(C(=O)O)on1.CC(C)Cn1cc(C(=O)N[C@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@](C)(CO)C(=O)O)nn1.C[C@@](CO)(C[C@H](N)Cc1ccc(-c2cc(Cl)ccc2F)cc1)C(=O)O
InChIInChI=1S/C26H30ClFN4O4.C19H21ClFNO3.C8H11NO3.CH4/c1-16(2)13-32-14-23(30-31-32)24(34)29-20(12-26(3,15-33)25(35)36)10-17-4-6-18(7-5-17)21-11-19(27)8-9-22(21)28;1-19(11-23,18(24)25)10-15(22)8-12-2-4-13(5-3-12)16-9-14(20)6-7-17(16)21;1-5(2)3-6-4-7(8(10)11)12-9-6;/h4-9,11,14,16,20,33H,10,12-13,15H2,1-3H3,(H,29,34)(H,35,36);2-7,9,15,23H,8,10-11,22H2,1H3,(H,24,25);4-5H,3H2,1-2H3,(H,10,11);1H4/t20-,26+;15-,19+;;/m11../s1
InChIKeyPXOQZTRWAPJVBS-FZWRIOQVSA-N
XLogP9.90
TPSA264.22 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001068.06
LogP ≤ 59.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[1-(2-methylpropyl)triazole-4-carbonyl]amino]pentanoic acid;methane;3-(2-methylpropyl)-1,2-oxazole-5-carboxylic acid with MolForge

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Related Compounds

(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid
CID 134185583
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[1-(2-hydroxyethyl)triazole-4-carbonyl]amino]-2-(methoxymethyl)-2-methylpentanoic acid
CID 118253956
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxamoylamino)pentanoic acid
CID 122447009
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 73052912
(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)-2-methylpentanoic acid
CID 134185546
ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)pentanoate;ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)pentanoate;3-ethyl-1,2-oxazole-5-carboxylic acid
CID 158509334
(2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 158123972
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[[3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carbonyl]amino]-2-methylpentanoic acid
CID 130447064
(2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid
CID 129189574
(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(2-hydroxyethyl)-2-methylpentanoic acid
CID 134170662
acetyloxymethyl (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
CID 129016847
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-2-(2-pentoxyethyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 139484287

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[1-(2-methylpropyl)triazole-4-carbonyl]amino]pentanoic acid;methane;3-(2-methylpropyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[1-(2-methylpropyl)triazole-4-carbonyl]amino]pentanoic acid;methane;3-(2-methylpropyl)-1,2-oxazole-5-carboxylic acid (CID 165052704) is (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[1-(2-methylpropyl)triazole-4-carbonyl]amino]pentanoic acid;methane;3-(2-methylpropyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[1-(2-methylpropyl)triazole-4-carbonyl]amino]pentanoic acid;methane;3-(2-methylpropyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[1-(2-methylpropyl)triazole-4-carbonyl]amino]pentanoic acid;methane;3-(2-methylpropyl)-1,2-oxazole-5-carboxylic acid is C.CC(C)Cc1cc(C(=O)O)on1.CC(C)Cn1cc(C(=O)N[C@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@](C)(CO)C(=O)O)nn1.C[C@@](CO)(C[C@H](N)Cc1ccc(-c2cc(Cl)ccc2F)cc1)C(=O)O.
What is the InChIKey of (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[1-(2-methylpropyl)triazole-4-carbonyl]amino]pentanoic acid;methane;3-(2-methylpropyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is PXOQZTRWAPJVBS-FZWRIOQVSA-N. The full InChI is InChI=1S/C26H30ClFN4O4.C19H21ClFNO3.C8H11NO3.CH4/c1-16(2)13-32-14-23(30-31-32)24(34)29-20(12-26(3,15-33)25(35)36)10-17-4-6-18(7-5-17)21-11-19(27)8-9-22(21)28;1-19(11-23,18(24)25)10-15(22)8-12-2-4-13(5-3-12)16-9-14(20)6-7-17(16)21;1-5(2)3-6-4-7(8(10)11)12-9-6;/h4-9,11,14,16,20,33H,10,12-13,15H2,1-3H3,(H,29,34)(H,35,36);2-7,9,15,23H,8,10-11,22H2,1H3,(H,24,25);4-5H,3H2,1-2H3,(H,10,11);1H4/t20-,26+;15-,19+;;/m11../s1.
What are the key properties of (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[1-(2-methylpropyl)triazole-4-carbonyl]amino]pentanoic acid;methane;3-(2-methylpropyl)-1,2-oxazole-5-carboxylic acid?
(2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[1-(2-methylpropyl)triazole-4-carbonyl]amino]pentanoic acid;methane;3-(2-methylpropyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 1068.06 g/mol, XLogP of 9.90, 21 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[1-(2-methylpropyl)triazole-4-carbonyl]amino]pentanoic acid;methane;3-(2-methylpropyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 165052704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).