2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide

C28H41N3O4S — CID 132682372

IUPAC2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O
InChIInChI=1S/C28H41N3O4S/c1-6-18-29-28(33)26(8-3)30(21-24-12-9-11-22(4)20-24)27(32)13-10-19-31(36(5,34)35)25-16-14-23(7-2)15-17-25/h9,11-12,14-17,20,26H,6-8,10,13,18-19,21H2,1-5H3,(H,29,33)
InChIKeyVJIWYXSAGJTQOB-UHFFFAOYSA-N
MW515.72 g/mol
LogP4.44
Rot. Bonds14

About 2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide

2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132682372) has the molecular formula C28H41N3O4S and a molecular weight of 515.72 g/mol. Its IUPAC name is 2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID132682372
Molecular FormulaC28H41N3O4S
Molecular Weight515.72 g/mol
Exact Mass515.28
IUPAC Name2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O
InChIInChI=1S/C28H41N3O4S/c1-6-18-29-28(33)26(8-3)30(21-24-12-9-11-22(4)20-24)27(32)13-10-19-31(36(5,34)35)25-16-14-23(7-2)15-17-25/h9,11-12,14-17,20,26H,6-8,10,13,18-19,21H2,1-5H3,(H,29,33)
InChIKeyVJIWYXSAGJTQOB-UHFFFAOYSA-N
XLogP4.44
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.72
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132682371
(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100556096
(2S)-N-[(2R)-butan-2-yl]-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 125070747
(2S)-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100563042
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 100597672
N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 132677993
N-ethyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132678031
(2S)-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100582944
(2S)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100603252
4-(4-ethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 132626850
(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 125073229
2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132680768

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide (CID 132682372) is 2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is VJIWYXSAGJTQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O4S/c1-6-18-29-28(33)26(8-3)30(21-24-12-9-11-22(4)20-24)27(32)13-10-19-31(36(5,34)35)25-16-14-23(7-2)15-17-25/h9,11-12,14-17,20,26H,6-8,10,13,18-19,21H2,1-5H3,(H,29,33).
What are the key properties of 2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 515.72 g/mol, XLogP of 4.44, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132682372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).