(2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide

C26H34F3N3O4S — CID 125083304

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C26H34F3N3O4S/c1-6-19(4)30-25(34)23(7-2)31(16-20-12-9-8-11-18(20)3)24(33)17-32(37(5,35)36)22-14-10-13-21(15-22)26(27,28)29/h8-15,19,23H,6-7,16-17H2,1-5H3,(H,30,34)/t19-,23-/m0/s1
InChIKeyHYOMUODSFNZTSS-CVDCTZTESA-N
MW541.64 g/mol
LogP4.50
Rot. Bonds11

About (2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide (PubChem CID 125083304) has the molecular formula C26H34F3N3O4S and a molecular weight of 541.64 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
PubChem CID125083304
Molecular FormulaC26H34F3N3O4S
Molecular Weight541.64 g/mol
Exact Mass541.22
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C26H34F3N3O4S/c1-6-19(4)30-25(34)23(7-2)31(16-20-12-9-8-11-18(20)3)24(33)17-32(37(5,35)36)22-14-10-13-21(15-22)26(27,28)29/h8-15,19,23H,6-7,16-17H2,1-5H3,(H,30,34)/t19-,23-/m0/s1
InChIKeyHYOMUODSFNZTSS-CVDCTZTESA-N
XLogP4.50
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.64
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
CID 125098476
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100657734
N-butyl-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
CID 132736359
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125100716
(2R)-N-[(2S)-butan-2-yl]-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100658860
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
CID 132737280
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
CID 132741127
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125105688
2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propan-2-ylpropanamide
CID 132681974
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100658604
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100658417
(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-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide (CID 125083304) is (2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide?
The InChIKey is HYOMUODSFNZTSS-CVDCTZTESA-N. The full InChI is InChI=1S/C26H34F3N3O4S/c1-6-19(4)30-25(34)23(7-2)31(16-20-12-9-8-11-18(20)3)24(33)17-32(37(5,35)36)22-14-10-13-21(15-22)26(27,28)29/h8-15,19,23H,6-7,16-17H2,1-5H3,(H,30,34)/t19-,23-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide has a molecular weight of 541.64 g/mol, XLogP of 4.50, 11 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-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide is sourced from PubChem (CID 125083304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).