2-[(2,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide

C28H39Cl2N3O5S — CID 132750567

IUPAC2-[(2,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCOc1ccccc1N(CCCC(=O)N(Cc1ccc(Cl)cc1Cl)C(CC)C(=O)NCC(C)C)S(C)(=O)=O
InChIInChI=1S/C28H39Cl2N3O5S/c1-6-24(28(35)31-18-20(3)4)32(19-21-14-15-22(29)17-23(21)30)27(34)13-10-16-33(39(5,36)37)25-11-8-9-12-26(25)38-7-2/h8-9,11-12,14-15,17,20,24H,6-7,10,13,16,18-19H2,1-5H3,(H,31,35)
InChIKeyVAAUNTJWMGCUIZ-UHFFFAOYSA-N
MW600.61 g/mol
LogP5.52
Rot. Bonds15

About 2-[(2,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide

2-[(2,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132750567) has the molecular formula C28H39Cl2N3O5S and a molecular weight of 600.61 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132750567
Molecular FormulaC28H39Cl2N3O5S
Molecular Weight600.61 g/mol
Exact Mass599.20
IUPAC Name2-[(2,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCOc1ccccc1N(CCCC(=O)N(Cc1ccc(Cl)cc1Cl)C(CC)C(=O)NCC(C)C)S(C)(=O)=O
InChIInChI=1S/C28H39Cl2N3O5S/c1-6-24(28(35)31-18-20(3)4)32(19-21-14-15-22(29)17-23(21)30)27(34)13-10-16-33(39(5,36)37)25-11-8-9-12-26(25)38-7-2/h8-9,11-12,14-15,17,20,24H,6-7,10,13,16,18-19H2,1-5H3,(H,31,35)
InChIKeyVAAUNTJWMGCUIZ-UHFFFAOYSA-N
XLogP5.52
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.61
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 125065975
N-[(2,4-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 133255829
2-[(2,4-dichlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132747599
(2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125103295
N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
CID 100532649
N-[(2,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125073207
2-[(2-chlorophenyl)methyl-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132738422
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100706924
N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100502442
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125073227
N-[(2-chlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132685987
(2S)-N-[(2R)-butan-2-yl]-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 125076525

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide (CID 132750567) is 2-[(2,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide is CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(Cl)cc1Cl)C(CC)C(=O)NCC(C)C)S(C)(=O)=O.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is VAAUNTJWMGCUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39Cl2N3O5S/c1-6-24(28(35)31-18-20(3)4)32(19-21-14-15-22(29)17-23(21)30)27(34)13-10-16-33(39(5,36)37)25-11-8-9-12-26(25)38-7-2/h8-9,11-12,14-15,17,20,24H,6-7,10,13,16,18-19H2,1-5H3,(H,31,35).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide?
2-[(2,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 600.61 g/mol, XLogP of 5.52, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132750567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).