(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide

C26H34Cl2FN3O4S — CID 125097749

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C26H34Cl2FN3O4S/c1-5-18(3)30-26(34)23(6-2)31(17-19-13-14-20(27)21(28)16-19)25(33)12-9-15-32(37(4,35)36)24-11-8-7-10-22(24)29/h7-8,10-11,13-14,16,18,23H,5-6,9,12,15,17H2,1-4H3,(H,30,34)/t18-,23-/m0/s1
InChIKeyRSNGLWBUHNKGRM-MBSDFSHPSA-N
MW574.55 g/mol
LogP5.40
Rot. Bonds13

About (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide (PubChem CID 125097749) has the molecular formula C26H34Cl2FN3O4S and a molecular weight of 574.55 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide
PubChem CID125097749
Molecular FormulaC26H34Cl2FN3O4S
Molecular Weight574.55 g/mol
Exact Mass573.16
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C26H34Cl2FN3O4S/c1-5-18(3)30-26(34)23(6-2)31(17-19-13-14-20(27)21(28)16-19)25(33)12-9-15-32(37(4,35)36)24-11-8-7-10-22(24)29/h7-8,10-11,13-14,16,18,23H,5-6,9,12,15,17H2,1-4H3,(H,30,34)/t18-,23-/m0/s1
InChIKeyRSNGLWBUHNKGRM-MBSDFSHPSA-N
XLogP5.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.55
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 125100104
(2S)-2-[(3,4-dichlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100595769
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100733889
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125102650
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132736149
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132737522
(2S)-N-[(2S)-butan-2-yl]-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 125082406
(2S)-N-[(2R)-butan-2-yl]-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 125069071
N-butan-2-yl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 132751521
(2S)-N-[(2R)-butan-2-yl]-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 125073204
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100696888
N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 132685001

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide (CID 125097749) is (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The InChIKey is RSNGLWBUHNKGRM-MBSDFSHPSA-N. The full InChI is InChI=1S/C26H34Cl2FN3O4S/c1-5-18(3)30-26(34)23(6-2)31(17-19-13-14-20(27)21(28)16-19)25(33)12-9-15-32(37(4,35)36)24-11-8-7-10-22(24)29/h7-8,10-11,13-14,16,18,23H,5-6,9,12,15,17H2,1-4H3,(H,30,34)/t18-,23-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide has a molecular weight of 574.55 g/mol, XLogP of 5.40, 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-[(3,4-dichlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide is sourced from PubChem (CID 125097749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).