N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide

C28H38BrN3O4S — CID 125079951

IUPACN-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1ccc(N(CCCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C28H38BrN3O4S/c1-21-11-17-26(18-12-21)32(37(3,35)36)19-7-10-27(33)31(20-23-13-15-24(29)16-14-23)22(2)28(34)30-25-8-5-4-6-9-25/h11-18,22,25H,4-10,19-20H2,1-3H3,(H,30,34)/t22-/m1/s1
InChIKeyMKOSQTLLJUFSGC-JOCHJYFZSA-N
MW592.60 g/mol
LogP5.17
Rot. Bonds11

About N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide

N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 125079951) has the molecular formula C28H38BrN3O4S and a molecular weight of 592.60 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
PubChem CID125079951
Molecular FormulaC28H38BrN3O4S
Molecular Weight592.60 g/mol
Exact Mass591.18
IUPAC NameN-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1ccc(N(CCCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C28H38BrN3O4S/c1-21-11-17-26(18-12-21)32(37(3,35)36)19-7-10-27(33)31(20-23-13-15-24(29)16-14-23)22(2)28(34)30-25-8-5-4-6-9-25/h11-18,22,25H,4-10,19-20H2,1-3H3,(H,30,34)/t22-/m1/s1
InChIKeyMKOSQTLLJUFSGC-JOCHJYFZSA-N
XLogP5.17
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.60
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 100570704
N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133196398
N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125056745
N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133175537
(2R)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125074381
(2R)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125091443
N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 133249788
N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 133175546
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132626777
N-cyclopentyl-2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132623257
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]butanamide
CID 133196391
N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 100577934

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide (CID 125079951) is N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide is Cc1ccc(N(CCCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is MKOSQTLLJUFSGC-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H38BrN3O4S/c1-21-11-17-26(18-12-21)32(37(3,35)36)19-7-10-27(33)31(20-23-13-15-24(29)16-14-23)22(2)28(34)30-25-8-5-4-6-9-25/h11-18,22,25H,4-10,19-20H2,1-3H3,(H,30,34)/t22-/m1/s1.
What are the key properties of N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide?
N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 592.60 g/mol, XLogP of 5.17, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125079951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).