N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide

C26H37N3O4S — CID 132984603

IUPACN-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
SMILESCC(C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C26H37N3O4S/c1-21(25(31)27-26(2,3)4)28(20-18-22-13-8-6-9-14-22)24(30)17-12-19-29(34(5,32)33)23-15-10-7-11-16-23/h6-11,13-16,21H,12,17-20H2,1-5H3,(H,27,31)
InChIKeyCUJRBBDOPOOWBA-UHFFFAOYSA-N
MW487.67 g/mol
LogP3.61
Rot. Bonds11

About N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide (PubChem CID 132984603) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound NameN-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
PubChem CID132984603
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC NameN-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
SMILESCC(C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C26H37N3O4S/c1-21(25(31)27-26(2,3)4)28(20-18-22-13-8-6-9-14-22)24(30)17-12-19-29(34(5,32)33)23-15-10-7-11-16-23/h6-11,13-16,21H,12,17-20H2,1-5H3,(H,27,31)
InChIKeyCUJRBBDOPOOWBA-UHFFFAOYSA-N
XLogP3.61
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 125084285
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 132985684
N-benzyl-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide
CID 132727800
N-tert-butyl-2-[[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132725881
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 125055382
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 132736679
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132725781
4-(4-methyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 100535412
N-benzyl-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 132728239
4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 100535452
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 125047664
4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 100725949

Frequently Asked Questions

What is the IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
The IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide (CID 132984603) is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide.
What is the SMILES notation for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
The canonical SMILES for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide is CC(C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
The InChIKey is CUJRBBDOPOOWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-21(25(31)27-26(2,3)4)28(20-18-22-13-8-6-9-14-22)24(30)17-12-19-29(34(5,32)33)23-15-10-7-11-16-23/h6-11,13-16,21H,12,17-20H2,1-5H3,(H,27,31).
What are the key properties of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide has a molecular weight of 487.67 g/mol, XLogP of 3.61, 11 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-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 132984603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).