N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide

C32H40BrN3O4S — CID 133206257

IUPACN-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C32H40BrN3O4S/c1-4-5-20-34-32(38)30(23-26-11-7-6-8-12-26)35(24-27-13-9-14-28(33)22-27)31(37)15-10-21-36(41(3,39)40)29-18-16-25(2)17-19-29/h6-9,11-14,16-19,22,30H,4-5,10,15,20-21,23-24H2,1-3H3,(H,34,38)
InChIKeyMXISYSQFFDVYCC-UHFFFAOYSA-N
MW642.66 g/mol
LogP5.86
Rot. Bonds15

About N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide

N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 133206257) has the molecular formula C32H40BrN3O4S and a molecular weight of 642.66 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
PubChem CID133206257
Molecular FormulaC32H40BrN3O4S
Molecular Weight642.66 g/mol
Exact Mass641.19
IUPAC NameN-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C32H40BrN3O4S/c1-4-5-20-34-32(38)30(23-26-11-7-6-8-12-26)35(24-27-13-9-14-28(33)22-27)31(37)15-10-21-36(41(3,39)40)29-18-16-25(2)17-19-29/h6-9,11-14,16-19,22,30H,4-5,10,15,20-21,23-24H2,1-3H3,(H,34,38)
InChIKeyMXISYSQFFDVYCC-UHFFFAOYSA-N
XLogP5.86
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.66
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 100670762
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 133153353
N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 133152021
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 133258267
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 100669149
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 100596931
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125085476
N-[(3-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132640477
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 100597672
N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide
CID 100671025
N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 133206271
N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100670816

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide (CID 133206257) is N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is MXISYSQFFDVYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40BrN3O4S/c1-4-5-20-34-32(38)30(23-26-11-7-6-8-12-26)35(24-27-13-9-14-28(33)22-27)31(37)15-10-21-36(41(3,39)40)29-18-16-25(2)17-19-29/h6-9,11-14,16-19,22,30H,4-5,10,15,20-21,23-24H2,1-3H3,(H,34,38).
What are the key properties of N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide?
N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 642.66 g/mol, XLogP of 5.86, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133206257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).