(2R,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[3-(trifluoromethyl)phenyl]phenyl]hexanoic acid

C31H41F3N2O4 — CID 135553896

IUPAC(2R,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[3-(trifluoromethyl)phenyl]phenyl]hexanoic acid
SMILESCCCC[C@H](CC(CCc1ccc(-c2cccc(C(F)(F)F)c2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIInChI=1S/C31H41F3N2O4/c1-6-7-9-24(29(39)40)18-23(27(37)36-26(28(38)35-5)30(2,3)4)17-14-20-12-15-21(16-13-20)22-10-8-11-25(19-22)31(32,33)34/h8,10-13,15-16,19,23-24,26H,6-7,9,14,17-18H2,1-5H3,(H,35,38)(H,36,37)(H,39,40)/t23?,24-,26-/m1/s1
InChIKeyGJWCMELEZPWLGX-VDNTZQRCSA-N
MW562.67 g/mol
LogP6.48
Rot. Bonds13

About (2R,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[3-(trifluoromethyl)phenyl]phenyl]hexanoic acid

(2R,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[3-(trifluoromethyl)phenyl]phenyl]hexanoic acid (PubChem CID 135553896) has the molecular formula C31H41F3N2O4 and a molecular weight of 562.67 g/mol. Its IUPAC name is (2R,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[3-(trifluoromethyl)phenyl]phenyl]hexanoic acid.

Molecular Properties

Compound Name(2R,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[3-(trifluoromethyl)phenyl]phenyl]hexanoic acid
PubChem CID135553896
Molecular FormulaC31H41F3N2O4
Molecular Weight562.67 g/mol
Exact Mass562.30
IUPAC Name(2R,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[3-(trifluoromethyl)phenyl]phenyl]hexanoic acid
SMILESCCCC[C@H](CC(CCc1ccc(-c2cccc(C(F)(F)F)c2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIInChI=1S/C31H41F3N2O4/c1-6-7-9-24(29(39)40)18-23(27(37)36-26(28(38)35-5)30(2,3)4)17-14-20-12-15-21(16-13-20)22-10-8-11-25(19-22)31(32,33)34/h8,10-13,15-16,19,23-24,26H,6-7,9,14,17-18H2,1-5H3,(H,35,38)(H,36,37)(H,39,40)/t23?,24-,26-/m1/s1
InChIKeyGJWCMELEZPWLGX-VDNTZQRCSA-N
XLogP6.48
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[3-(trifluoromethyl)phenyl]phenyl]hexanoic acid?
The IUPAC name of (2R,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[3-(trifluoromethyl)phenyl]phenyl]hexanoic acid (CID 135553896) is (2R,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[3-(trifluoromethyl)phenyl]phenyl]hexanoic acid.
What is the SMILES notation for (2R,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[3-(trifluoromethyl)phenyl]phenyl]hexanoic acid?
The canonical SMILES for (2R,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[3-(trifluoromethyl)phenyl]phenyl]hexanoic acid is CCCC[C@H](CC(CCc1ccc(-c2cccc(C(F)(F)F)c2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O.
What is the InChIKey of (2R,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[3-(trifluoromethyl)phenyl]phenyl]hexanoic acid?
The InChIKey is GJWCMELEZPWLGX-VDNTZQRCSA-N. The full InChI is InChI=1S/C31H41F3N2O4/c1-6-7-9-24(29(39)40)18-23(27(37)36-26(28(38)35-5)30(2,3)4)17-14-20-12-15-21(16-13-20)22-10-8-11-25(19-22)31(32,33)34/h8,10-13,15-16,19,23-24,26H,6-7,9,14,17-18H2,1-5H3,(H,35,38)(H,36,37)(H,39,40)/t23?,24-,26-/m1/s1.
What are the key properties of (2R,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[3-(trifluoromethyl)phenyl]phenyl]hexanoic acid?
(2R,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[3-(trifluoromethyl)phenyl]phenyl]hexanoic acid has a molecular weight of 562.67 g/mol, XLogP of 6.48, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[3-(trifluoromethyl)phenyl]phenyl]hexanoic acid is sourced from PubChem (CID 135553896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).