(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide

C27H35ClF3N3O4S — CID 125101474

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C27H35ClF3N3O4S/c1-5-19(3)32-26(36)24(6-2)33(18-20-11-7-8-14-23(20)28)25(35)15-10-16-34(39(4,37)38)22-13-9-12-21(17-22)27(29,30)31/h7-9,11-14,17,19,24H,5-6,10,15-16,18H2,1-4H3,(H,32,36)/t19-,24+/m1/s1
InChIKeyVOWWKJVETSBCFK-DVECYGJZSA-N
MW590.11 g/mol
LogP5.63
Rot. Bonds13

About (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide (PubChem CID 125101474) has the molecular formula C27H35ClF3N3O4S and a molecular weight of 590.11 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
PubChem CID125101474
Molecular FormulaC27H35ClF3N3O4S
Molecular Weight590.11 g/mol
Exact Mass589.20
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C27H35ClF3N3O4S/c1-5-19(3)32-26(36)24(6-2)33(18-20-11-7-8-14-23(20)28)25(35)15-10-16-34(39(4,37)38)22-13-9-12-21(17-22)27(29,30)31/h7-9,11-14,17,19,24H,5-6,10,15-16,18H2,1-4H3,(H,32,36)/t19-,24+/m1/s1
InChIKeyVOWWKJVETSBCFK-DVECYGJZSA-N
XLogP5.63
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.11
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
CID 100741936
(2R)-N-[(2S)-butan-2-yl]-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]butanamide
CID 100696474
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
CID 125072369
(2S)-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide
CID 100555131
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 125080054
(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100696736
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100696976
(2S)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
CID 125106731
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 125100073
N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 132744683
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 125098179
(2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125077782

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide (CID 125101474) is (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide?
The InChIKey is VOWWKJVETSBCFK-DVECYGJZSA-N. The full InChI is InChI=1S/C27H35ClF3N3O4S/c1-5-19(3)32-26(36)24(6-2)33(18-20-11-7-8-14-23(20)28)25(35)15-10-16-34(39(4,37)38)22-13-9-12-21(17-22)27(29,30)31/h7-9,11-14,17,19,24H,5-6,10,15-16,18H2,1-4H3,(H,32,36)/t19-,24+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide has a molecular weight of 590.11 g/mol, XLogP of 5.63, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide is sourced from PubChem (CID 125101474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).