(2R)-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-propylbutanamide

C27H36F3N3O4S — CID 100549277

IUPAC(2R)-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C27H36F3N3O4S/c1-5-16-31-26(35)24(6-2)32(19-21-12-8-7-11-20(21)3)25(34)15-10-17-33(38(4,36)37)23-14-9-13-22(18-23)27(28,29)30/h7-9,11-14,18,24H,5-6,10,15-17,19H2,1-4H3,(H,31,35)/t24-/m1/s1
InChIKeyDJSDQWPCQLJNSS-XMMPIXPASA-N
MW555.66 g/mol
LogP4.89
Rot. Bonds13

About (2R)-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-propylbutanamide

(2R)-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-propylbutanamide (PubChem CID 100549277) has the molecular formula C27H36F3N3O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is (2R)-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-propylbutanamide
PubChem CID100549277
Molecular FormulaC27H36F3N3O4S
Molecular Weight555.66 g/mol
Exact Mass555.24
IUPAC Name(2R)-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C27H36F3N3O4S/c1-5-16-31-26(35)24(6-2)32(19-21-12-8-7-11-20(21)3)25(34)15-10-17-33(38(4,36)37)23-14-9-13-22(18-23)27(28,29)30/h7-9,11-14,18,24H,5-6,10,15-17,19H2,1-4H3,(H,31,35)/t24-/m1/s1
InChIKeyDJSDQWPCQLJNSS-XMMPIXPASA-N
XLogP4.89
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-propylbutanamide with MolForge

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Related Compounds

(2S)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100548909
(2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
CID 100534856
N-butyl-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
CID 132736359
N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 125071833
2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132683455
2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132680102
N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 125107177
2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132729607
N-butyl-2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 132735467
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
CID 125101474
N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 125058858
N-benzyl-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 133152690

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-propylbutanamide (CID 100549277) is (2R)-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-propylbutanamide?
The InChIKey is DJSDQWPCQLJNSS-XMMPIXPASA-N. The full InChI is InChI=1S/C27H36F3N3O4S/c1-5-16-31-26(35)24(6-2)32(19-21-12-8-7-11-20(21)3)25(34)15-10-17-33(38(4,36)37)23-14-9-13-22(18-23)27(28,29)30/h7-9,11-14,18,24H,5-6,10,15-17,19H2,1-4H3,(H,31,35)/t24-/m1/s1.
What are the key properties of (2R)-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-propylbutanamide?
(2R)-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-propylbutanamide has a molecular weight of 555.66 g/mol, XLogP of 4.89, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100549277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).