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

C31H37F2N3O4S — CID 133146717

IUPACN-benzyl-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C31H37F2N3O4S/c1-31(2,3)34-30(38)28(20-23-12-7-5-8-13-23)35(22-24-14-9-6-10-15-24)29(37)16-11-19-36(41(4,39)40)25-17-18-26(32)27(33)21-25/h5-10,12-15,17-18,21,28H,11,16,19-20,22H2,1-4H3,(H,34,38)
InChIKeyNFLPVIXIVJAKKS-UHFFFAOYSA-N
MW585.72 g/mol
LogP5.07
Rot. Bonds12

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

N-benzyl-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide (PubChem CID 133146717) has the molecular formula C31H37F2N3O4S and a molecular weight of 585.72 g/mol. Its IUPAC name is N-benzyl-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-benzyl-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
PubChem CID133146717
Molecular FormulaC31H37F2N3O4S
Molecular Weight585.72 g/mol
Exact Mass585.25
IUPAC NameN-benzyl-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C31H37F2N3O4S/c1-31(2,3)34-30(38)28(20-23-12-7-5-8-13-23)35(22-24-14-9-6-10-15-24)29(37)16-11-19-36(41(4,39)40)25-17-18-26(32)27(33)21-25/h5-10,12-15,17-18,21,28H,11,16,19-20,22H2,1-4H3,(H,34,38)
InChIKeyNFLPVIXIVJAKKS-UHFFFAOYSA-N
XLogP5.07
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.72
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 132728239
N-benzyl-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133212212
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 132631040
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133257243
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133262782
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 132630482
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 133262866
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 133148345
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133262859
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 133147714
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 125092514
N-[(3-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100500524

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-benzyl-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide (CID 133146717) is N-benzyl-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-benzyl-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-benzyl-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O.
What is the InChIKey of N-benzyl-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide?
The InChIKey is NFLPVIXIVJAKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N3O4S/c1-31(2,3)34-30(38)28(20-23-12-7-5-8-13-23)35(22-24-14-9-6-10-15-24)29(37)16-11-19-36(41(4,39)40)25-17-18-26(32)27(33)21-25/h5-10,12-15,17-18,21,28H,11,16,19-20,22H2,1-4H3,(H,34,38).
What are the key properties of N-benzyl-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide?
N-benzyl-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide has a molecular weight of 585.72 g/mol, XLogP of 5.07, 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-(3,4-difluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133146717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).