(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide

C28H40ClN3O4S — CID 100706980

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1
InChIInChI=1S/C28H40ClN3O4S/c1-6-21(4)30-28(34)26(8-3)31(20-23-11-15-24(29)16-12-23)27(33)10-9-19-32(37(5,35)36)25-17-13-22(7-2)14-18-25/h11-18,21,26H,6-10,19-20H2,1-5H3,(H,30,34)/t21-,26-/m0/s1
InChIKeyHCIQCZQXNMWTPY-LVXARBLLSA-N
MW550.17 g/mol
LogP5.17
Rot. Bonds14

About (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide (PubChem CID 100706980) has the molecular formula C28H40ClN3O4S and a molecular weight of 550.17 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
PubChem CID100706980
Molecular FormulaC28H40ClN3O4S
Molecular Weight550.17 g/mol
Exact Mass549.24
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1
InChIInChI=1S/C28H40ClN3O4S/c1-6-21(4)30-28(34)26(8-3)31(20-23-11-15-24(29)16-12-23)27(33)10-9-19-32(37(5,35)36)25-17-13-22(7-2)14-18-25/h11-18,21,26H,6-10,19-20H2,1-5H3,(H,30,34)/t21-,26-/m0/s1
InChIKeyHCIQCZQXNMWTPY-LVXARBLLSA-N
XLogP5.17
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.17
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125073320
2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132685551
(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100705959
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125079983
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 125108441
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100703980
(2S)-N-[(2R)-butan-2-yl]-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 125094635
(2S)-N-[(2S)-butan-2-yl]-2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125093906
N-butan-2-yl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide
CID 132740133
N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide
CID 125102709
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132736149
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100704418

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide (CID 100706980) is (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide is CCc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The InChIKey is HCIQCZQXNMWTPY-LVXARBLLSA-N. The full InChI is InChI=1S/C28H40ClN3O4S/c1-6-21(4)30-28(34)26(8-3)31(20-23-11-15-24(29)16-12-23)27(33)10-9-19-32(37(5,35)36)25-17-13-22(7-2)14-18-25/h11-18,21,26H,6-10,19-20H2,1-5H3,(H,30,34)/t21-,26-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide has a molecular weight of 550.17 g/mol, XLogP of 5.17, 14 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-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide is sourced from PubChem (CID 100706980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).