N-butan-2-yl-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide

C28H40ClN3O4S — CID 132738433

IUPACN-butan-2-yl-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(CCc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O
InChIInChI=1S/C28H40ClN3O4S/c1-6-21(3)30-28(34)25(7-2)31(20-18-23-13-9-8-10-14-23)27(33)17-12-19-32(37(5,35)36)26-16-11-15-24(29)22(26)4/h8-11,13-16,21,25H,6-7,12,17-20H2,1-5H3,(H,30,34)
InChIKeyGCNHJOWSKAHBSD-UHFFFAOYSA-N
MW550.17 g/mol
LogP4.96
Rot. Bonds14

About N-butan-2-yl-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide

N-butan-2-yl-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide (PubChem CID 132738433) has the molecular formula C28H40ClN3O4S and a molecular weight of 550.17 g/mol. Its IUPAC name is N-butan-2-yl-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
PubChem CID132738433
Molecular FormulaC28H40ClN3O4S
Molecular Weight550.17 g/mol
Exact Mass549.24
IUPAC NameN-butan-2-yl-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(CCc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O
InChIInChI=1S/C28H40ClN3O4S/c1-6-21(3)30-28(34)25(7-2)31(20-18-23-13-9-8-10-14-23)27(33)17-12-19-32(37(5,35)36)26-16-11-15-24(29)22(26)4/h8-11,13-16,21,25H,6-7,12,17-20H2,1-5H3,(H,30,34)
InChIKeyGCNHJOWSKAHBSD-UHFFFAOYSA-N
XLogP4.96
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.17
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132738413
(2S)-N-[(2S)-butan-2-yl]-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 125067522
(2S)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100608172
N-benzyl-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide
CID 125098844
N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide
CID 133227040
N-butan-2-yl-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132751517
(2S)-N-[(2R)-butan-2-yl]-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 125084407
(2S)-N-[(2R)-butan-2-yl]-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125099153
(2S)-N-[(2S)-butan-2-yl]-2-[4-(N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 125077734
(2S)-N-[(2R)-butan-2-yl]-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 125069071
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]butanamide
CID 125106123
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 125106633

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
The IUPAC name of N-butan-2-yl-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide (CID 132738433) is N-butan-2-yl-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for N-butan-2-yl-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
The canonical SMILES for N-butan-2-yl-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide is CCC(C)NC(=O)C(CC)N(CCc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O.
What is the InChIKey of N-butan-2-yl-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
The InChIKey is GCNHJOWSKAHBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClN3O4S/c1-6-21(3)30-28(34)25(7-2)31(20-18-23-13-9-8-10-14-23)27(33)17-12-19-32(37(5,35)36)26-16-11-15-24(29)22(26)4/h8-11,13-16,21,25H,6-7,12,17-20H2,1-5H3,(H,30,34).
What are the key properties of N-butan-2-yl-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
N-butan-2-yl-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide has a molecular weight of 550.17 g/mol, XLogP of 4.96, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 132738433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).