N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide

C28H38BrN3O4S — CID 125090564

IUPACN-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCc1ccc(C)c(N(CCCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C28H38BrN3O4S/c1-20-14-15-21(2)26(17-20)32(37(4,35)36)16-8-13-27(33)31(19-23-9-7-10-24(29)18-23)22(3)28(34)30-25-11-5-6-12-25/h7,9-10,14-15,17-18,22,25H,5-6,8,11-13,16,19H2,1-4H3,(H,30,34)/t22-/m1/s1
InChIKeyHPIUMFZMDKLFAJ-JOCHJYFZSA-N
MW592.60 g/mol
LogP5.09
Rot. Bonds11

About N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide

N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 125090564) has the molecular formula C28H38BrN3O4S and a molecular weight of 592.60 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
PubChem CID125090564
Molecular FormulaC28H38BrN3O4S
Molecular Weight592.60 g/mol
Exact Mass591.18
IUPAC NameN-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCc1ccc(C)c(N(CCCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C28H38BrN3O4S/c1-20-14-15-21(2)26(17-20)32(37(4,35)36)16-8-13-27(33)31(19-23-9-7-10-24(29)18-23)22(3)28(34)30-25-11-5-6-12-25/h7,9-10,14-15,17-18,22,25H,5-6,8,11-13,16,19H2,1-4H3,(H,30,34)/t22-/m1/s1
InChIKeyHPIUMFZMDKLFAJ-JOCHJYFZSA-N
XLogP5.09
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 ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 125081698
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 125100635
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125093646
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 125088840
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 100510007
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 125069807
N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125060920
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132625449
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 132626208
N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125062237
N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 133198468
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125085476

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide (CID 125090564) is N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide is Cc1ccc(C)c(N(CCCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is HPIUMFZMDKLFAJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H38BrN3O4S/c1-20-14-15-21(2)26(17-20)32(37(4,35)36)16-8-13-27(33)31(19-23-9-7-10-24(29)18-23)22(3)28(34)30-25-11-5-6-12-25/h7,9-10,14-15,17-18,22,25H,5-6,8,11-13,16,19H2,1-4H3,(H,30,34)/t22-/m1/s1.
What are the key properties of N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 592.60 g/mol, XLogP of 5.09, 11 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-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125090564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).