4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide

C28H41N3O5S — CID 132733953

IUPAC4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide
SMILESCCOc1ccccc1N(CCCC(=O)N(CCc1ccccc1)C(C)C(=O)NCC(C)C)S(C)(=O)=O
InChIInChI=1S/C28H41N3O5S/c1-6-36-26-16-11-10-15-25(26)31(37(5,34)35)19-12-17-27(32)30(20-18-24-13-8-7-9-14-24)23(4)28(33)29-21-22(2)3/h7-11,13-16,22-23H,6,12,17-21H2,1-5H3,(H,29,33)
InChIKeyGJZYCMUDKVSCKH-UHFFFAOYSA-N
MW531.72 g/mol
LogP3.86
Rot. Bonds15

About 4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide

4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide (PubChem CID 132733953) has the molecular formula C28H41N3O5S and a molecular weight of 531.72 g/mol. Its IUPAC name is 4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide
PubChem CID132733953
Molecular FormulaC28H41N3O5S
Molecular Weight531.72 g/mol
Exact Mass531.28
IUPAC Name4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide
SMILESCCOc1ccccc1N(CCCC(=O)N(CCc1ccccc1)C(C)C(=O)NCC(C)C)S(C)(=O)=O
InChIInChI=1S/C28H41N3O5S/c1-6-36-26-16-11-10-15-25(26)31(37(5,34)35)19-12-17-27(32)30(20-18-24-13-8-7-9-14-24)23(4)28(33)29-21-22(2)3/h7-11,13-16,22-23H,6,12,17-21H2,1-5H3,(H,29,33)
InChIKeyGJZYCMUDKVSCKH-UHFFFAOYSA-N
XLogP3.86
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.72
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 100726214
4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 132682640
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 125085622
4-(2-fluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide
CID 132727072
2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylpropanamide
CID 132944007
(2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 100608059
N-[(3-bromophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125078839
(2S)-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513399
2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132730965
(2R)-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513411
4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133225563
N-benzyl-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132730452

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide?
The IUPAC name of 4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide (CID 132733953) is 4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide.
What is the SMILES notation for 4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide?
The canonical SMILES for 4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide is CCOc1ccccc1N(CCCC(=O)N(CCc1ccccc1)C(C)C(=O)NCC(C)C)S(C)(=O)=O.
What is the InChIKey of 4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide?
The InChIKey is GJZYCMUDKVSCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O5S/c1-6-36-26-16-11-10-15-25(26)31(37(5,34)35)19-12-17-27(32)30(20-18-24-13-8-7-9-14-24)23(4)28(33)29-21-22(2)3/h7-11,13-16,22-23H,6,12,17-21H2,1-5H3,(H,29,33).
What are the key properties of 4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide?
4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide has a molecular weight of 531.72 g/mol, XLogP of 3.86, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 132733953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).