N-benzyl-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide

C33H43N3O4S — CID 133146711

IUPACN-benzyl-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCc1cccc(N(CCCC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)c1C
InChIInChI=1S/C33H43N3O4S/c1-25-15-13-20-29(26(25)2)36(41(6,39)40)22-14-21-31(37)35(24-28-18-11-8-12-19-28)30(32(38)34-33(3,4)5)23-27-16-9-7-10-17-27/h7-13,15-20,30H,14,21-24H2,1-6H3,(H,34,38)
InChIKeySQKBBWIWPJPKED-UHFFFAOYSA-N
MW577.79 g/mol
LogP5.40
Rot. Bonds12

About N-benzyl-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide

N-benzyl-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 133146711) has the molecular formula C33H43N3O4S and a molecular weight of 577.79 g/mol. Its IUPAC name is N-benzyl-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-benzyl-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
PubChem CID133146711
Molecular FormulaC33H43N3O4S
Molecular Weight577.79 g/mol
Exact Mass577.30
IUPAC NameN-benzyl-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCc1cccc(N(CCCC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)c1C
InChIInChI=1S/C33H43N3O4S/c1-25-15-13-20-29(26(25)2)36(41(6,39)40)22-14-21-31(37)35(24-28-18-11-8-12-19-28)30(32(38)34-33(3,4)5)23-27-16-9-7-10-17-27/h7-13,15-20,30H,14,21-24H2,1-6H3,(H,34,38)
InChIKeySQKBBWIWPJPKED-UHFFFAOYSA-N
XLogP5.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.79
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 133147045
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 133147373
N-benzyl-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125074733
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 125102790
N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide
CID 133193152
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide
CID 133148382
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 133147714
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 132629804
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 100661617
N-[(4-chlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133265494
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 133262866
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125076098

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-benzyl-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide (CID 133146711) is N-benzyl-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-benzyl-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-benzyl-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide is Cc1cccc(N(CCCC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)c1C.
What is the InChIKey of N-benzyl-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is SQKBBWIWPJPKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O4S/c1-25-15-13-20-29(26(25)2)36(41(6,39)40)22-14-21-31(37)35(24-28-18-11-8-12-19-28)30(32(38)34-33(3,4)5)23-27-16-9-7-10-17-27/h7-13,15-20,30H,14,21-24H2,1-6H3,(H,34,38).
What are the key properties of N-benzyl-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?
N-benzyl-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 577.79 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133146711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).