N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide

C28H41N3O4S — CID 132729716

IUPACN-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
SMILESCc1ccc(C)c(N(CCCC(=O)N(Cc2ccccc2C)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C28H41N3O4S/c1-20-15-16-22(3)25(18-20)31(36(8,34)35)17-11-14-26(32)30(19-24-13-10-9-12-21(24)2)23(4)27(33)29-28(5,6)7/h9-10,12-13,15-16,18,23H,11,14,17,19H2,1-8H3,(H,29,33)
InChIKeyBFJBQPITJJEHHH-UHFFFAOYSA-N
MW515.72 g/mol
LogP4.49
Rot. Bonds10

About N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide (PubChem CID 132729716) has the molecular formula C28H41N3O4S and a molecular weight of 515.72 g/mol. Its IUPAC name is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
PubChem CID132729716
Molecular FormulaC28H41N3O4S
Molecular Weight515.72 g/mol
Exact Mass515.28
IUPAC NameN-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
SMILESCc1ccc(C)c(N(CCCC(=O)N(Cc2ccccc2C)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C28H41N3O4S/c1-20-15-16-22(3)25(18-20)31(36(8,34)35)17-11-14-26(32)30(19-24-13-10-9-12-21(24)2)23(4)27(33)29-28(5,6)7/h9-10,12-13,15-16,18,23H,11,14,17,19H2,1-8H3,(H,29,33)
InChIKeyBFJBQPITJJEHHH-UHFFFAOYSA-N
XLogP4.49
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.72
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125104573
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125086519
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 132725787
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132743702
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132625449
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132734011
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 125091373
2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132682348
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132616450
N-benzyl-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100644739
N-benzyl-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125047184
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2-methylphenyl)methyl]butanamide
CID 125098441

Frequently Asked Questions

What is the IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?
The IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide (CID 132729716) is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?
The canonical SMILES for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide is Cc1ccc(C)c(N(CCCC(=O)N(Cc2ccccc2C)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1.
What is the InChIKey of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?
The InChIKey is BFJBQPITJJEHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O4S/c1-20-15-16-22(3)25(18-20)31(36(8,34)35)17-11-14-26(32)30(19-24-13-10-9-12-21(24)2)23(4)27(33)29-28(5,6)7/h9-10,12-13,15-16,18,23H,11,14,17,19H2,1-8H3,(H,29,33).
What are the key properties of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide has a molecular weight of 515.72 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide is sourced from PubChem (CID 132729716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).