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N-[(4-methylphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide

C31H39N3O4S — CID 132626854

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(4-methylphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C31H39N3O4S/c1-4-21-32-31(36)29(23-26-12-7-5-8-13-26)33(24-27-19-17-25(2)18-20-27)30(35)16-11-22-34(39(3,37)38)28-14-9-6-10-15-28/h5-10,12-15,17-20,29H,4,11,16,21-24H2,1-3H3,(H,32,36)
InChIKeyXDOXCNFSLVCOBO-UHFFFAOYSA-N
MW549.74 g/mol
LogP4.71
Rot. Bonds14

About N-[(4-methylphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide

N-[(4-methylphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide (PubChem CID 132626854) has the molecular formula C31H39N3O4S and a molecular weight of 549.74 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
PubChem CID132626854
Molecular FormulaC31H39N3O4S
Molecular Weight549.74 g/mol
Exact Mass549.27
IUPAC NameN-[(4-methylphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C31H39N3O4S/c1-4-21-32-31(36)29(23-26-12-7-5-8-13-26)33(24-27-19-17-25(2)18-20-27)30(35)16-11-22-34(39(3,37)38)28-14-9-6-10-15-28/h5-10,12-15,17-20,29H,4,11,16,21-24H2,1-3H3,(H,32,36)
InChIKeyXDOXCNFSLVCOBO-UHFFFAOYSA-N
XLogP4.71
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.74
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide (CID 132626854) is N-[(4-methylphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-[(4-methylphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide?
The InChIKey is XDOXCNFSLVCOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4S/c1-4-21-32-31(36)29(23-26-12-7-5-8-13-26)33(24-27-19-17-25(2)18-20-27)30(35)16-11-22-34(39(3,37)38)28-14-9-6-10-15-28/h5-10,12-15,17-20,29H,4,11,16,21-24H2,1-3H3,(H,32,36).
What are the key properties of N-[(4-methylphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide?
N-[(4-methylphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 549.74 g/mol, XLogP of 4.71, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 132626854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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