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

C27H35F4N3O4S — CID 125072369

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C27H35F4N3O4S/c1-5-19(3)32-26(36)24(6-2)33(18-20-12-14-22(28)15-13-20)25(35)11-8-16-34(39(4,37)38)23-10-7-9-21(17-23)27(29,30)31/h7,9-10,12-15,17,19,24H,5-6,8,11,16,18H2,1-4H3,(H,32,36)/t19-,24-/m0/s1
InChIKeyDDCZUKWFPQVBTA-CYFREDJKSA-N
MW573.65 g/mol
LogP5.11
Rot. Bonds13

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

(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide (PubChem CID 125072369) has the molecular formula C27H35F4N3O4S and a molecular weight of 573.65 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
PubChem CID125072369
Molecular FormulaC27H35F4N3O4S
Molecular Weight573.65 g/mol
Exact Mass573.23
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C27H35F4N3O4S/c1-5-19(3)32-26(36)24(6-2)33(18-20-12-14-22(28)15-13-20)25(35)11-8-16-34(39(4,37)38)23-10-7-9-21(17-23)27(29,30)31/h7,9-10,12-15,17,19,24H,5-6,8,11,16,18H2,1-4H3,(H,32,36)/t19-,24-/m0/s1
InChIKeyDDCZUKWFPQVBTA-CYFREDJKSA-N
XLogP5.11
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.65
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
CID 132737280
(2S)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
CID 125106731
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
CID 100741936
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
CID 125101474
(2S)-N-[(2R)-butan-2-yl]-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 125094635
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)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125091263
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125091262
N-[(4-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 125108134
(2R)-N-[(2R)-butan-2-yl]-2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 100715286
(2R)-N-[(2S)-butan-2-yl]-2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 100715295
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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide (CID 125072369) is (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide?
The InChIKey is DDCZUKWFPQVBTA-CYFREDJKSA-N. The full InChI is InChI=1S/C27H35F4N3O4S/c1-5-19(3)32-26(36)24(6-2)33(18-20-12-14-22(28)15-13-20)25(35)11-8-16-34(39(4,37)38)23-10-7-9-21(17-23)27(29,30)31/h7,9-10,12-15,17,19,24H,5-6,8,11,16,18H2,1-4H3,(H,32,36)/t19-,24-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide has a molecular weight of 573.65 g/mol, XLogP of 5.11, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide is sourced from PubChem (CID 125072369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).