N-ethyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide

C26H37N3O6S — CID 132682862

IUPACN-ethyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
SMILESCCNC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C26H37N3O6S/c1-6-22(26(31)27-7-2)28(19-20-12-10-13-21(18-20)34-3)25(30)16-11-17-29(36(5,32)33)23-14-8-9-15-24(23)35-4/h8-10,12-15,18,22H,6-7,11,16-17,19H2,1-5H3,(H,27,31)
InChIKeyWFJSPMXBKVWEKY-UHFFFAOYSA-N
MW519.66 g/mol
LogP3.19
Rot. Bonds14

About N-ethyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide

N-ethyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide (PubChem CID 132682862) has the molecular formula C26H37N3O6S and a molecular weight of 519.66 g/mol. Its IUPAC name is N-ethyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-ethyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
PubChem CID132682862
Molecular FormulaC26H37N3O6S
Molecular Weight519.66 g/mol
Exact Mass519.24
IUPAC NameN-ethyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
SMILESCCNC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C26H37N3O6S/c1-6-22(26(31)27-7-2)28(19-20-12-10-13-21(18-20)34-3)25(30)16-11-17-29(36(5,32)33)23-14-8-9-15-24(23)35-4/h8-10,12-15,18,22H,6-7,11,16-17,19H2,1-5H3,(H,27,31)
InChIKeyWFJSPMXBKVWEKY-UHFFFAOYSA-N
XLogP3.19
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.66
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100593341
N-ethyl-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132682864
(2R)-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045359
4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 132682846
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125102505
(2S)-2-[(3-methoxyphenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 100501828
(2S)-2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100542387
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 100607921
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125091462
2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide
CID 132680701
4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125069197
2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide
CID 132944084

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?
The IUPAC name of N-ethyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide (CID 132682862) is N-ethyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-ethyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?
The canonical SMILES for N-ethyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide is CCNC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O.
What is the InChIKey of N-ethyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?
The InChIKey is WFJSPMXBKVWEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O6S/c1-6-22(26(31)27-7-2)28(19-20-12-10-13-21(18-20)34-3)25(30)16-11-17-29(36(5,32)33)23-14-8-9-15-24(23)35-4/h8-10,12-15,18,22H,6-7,11,16-17,19H2,1-5H3,(H,27,31).
What are the key properties of N-ethyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?
N-ethyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 519.66 g/mol, XLogP of 3.19, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132682862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).