N-benzyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide

C31H39N3O4S — CID 132626871

IUPACN-benzyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O
InChIInChI=1S/C31H39N3O4S/c1-4-25-18-20-28(21-19-25)34(39(3,37)38)22-12-17-30(35)33(24-27-15-10-7-11-16-27)29(31(36)32-5-2)23-26-13-8-6-9-14-26/h6-11,13-16,18-21,29H,4-5,12,17,22-24H2,1-3H3,(H,32,36)
InChIKeyKCFIAKPDGGKHCS-UHFFFAOYSA-N
MW549.74 g/mol
LogP4.57
Rot. Bonds14

About N-benzyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide

N-benzyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide (PubChem CID 132626871) has the molecular formula C31H39N3O4S and a molecular weight of 549.74 g/mol. Its IUPAC name is N-benzyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-benzyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
PubChem CID132626871
Molecular FormulaC31H39N3O4S
Molecular Weight549.74 g/mol
Exact Mass549.27
IUPAC NameN-benzyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O
InChIInChI=1S/C31H39N3O4S/c1-4-25-18-20-28(21-19-25)34(39(3,37)38)22-12-17-30(35)33(24-27-15-10-7-11-16-27)29(31(36)32-5-2)23-26-13-8-6-9-14-26/h6-11,13-16,18-21,29H,4-5,12,17,22-24H2,1-3H3,(H,32,36)
InChIKeyKCFIAKPDGGKHCS-UHFFFAOYSA-N
XLogP4.57
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 ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 100584875
N-benzyl-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100741487
N-[(4-bromophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 132638941
N-benzyl-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 133263629
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 133258267
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 132631040
N-[(4-bromophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132640484
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 100597672
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125102102
N-[(4-methylphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132626854
N-[(4-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132627477
2-[benzyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-ethylbutanamide
CID 132943686

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-benzyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide (CID 132626871) is N-benzyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-benzyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-benzyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O.
What is the InChIKey of N-benzyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is KCFIAKPDGGKHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4S/c1-4-25-18-20-28(21-19-25)34(39(3,37)38)22-12-17-30(35)33(24-27-15-10-7-11-16-27)29(31(36)32-5-2)23-26-13-8-6-9-14-26/h6-11,13-16,18-21,29H,4-5,12,17,22-24H2,1-3H3,(H,32,36).
What are the key properties of N-benzyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide?
N-benzyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 549.74 g/mol, XLogP of 4.57, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 132626871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).