(2R)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide

C25H32BrN3O4S — CID 125091443

IUPAC(2R)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H32BrN3O4S/c1-18-8-14-23(15-9-18)29(34(3,32)33)17-24(30)28(16-20-10-12-21(26)13-11-20)19(2)25(31)27-22-6-4-5-7-22/h8-15,19,22H,4-7,16-17H2,1-3H3,(H,27,31)/t19-/m1/s1
InChIKeyJADSXNDMZSLBIL-LJQANCHMSA-N
MW550.52 g/mol
LogP4.00
Rot. Bonds9

About (2R)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide

(2R)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 125091443) has the molecular formula C25H32BrN3O4S and a molecular weight of 550.52 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
PubChem CID125091443
Molecular FormulaC25H32BrN3O4S
Molecular Weight550.52 g/mol
Exact Mass549.13
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H32BrN3O4S/c1-18-8-14-23(15-9-18)29(34(3,32)33)17-24(30)28(16-20-10-12-21(26)13-11-20)19(2)25(31)27-22-6-4-5-7-22/h8-15,19,22H,4-7,16-17H2,1-3H3,(H,27,31)/t19-/m1/s1
InChIKeyJADSXNDMZSLBIL-LJQANCHMSA-N
XLogP4.00
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125074381
(2R)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100567413
(2R)-2-[(4-bromophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100567632
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125098716
2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132627052
(2R)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125059057
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125062548
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125058993
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132629385
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133196358
N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125079951
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125087360

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide (CID 125091443) is (2R)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide is Cc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The InChIKey is JADSXNDMZSLBIL-LJQANCHMSA-N. The full InChI is InChI=1S/C25H32BrN3O4S/c1-18-8-14-23(15-9-18)29(34(3,32)33)17-24(30)28(16-20-10-12-21(26)13-11-20)19(2)25(31)27-22-6-4-5-7-22/h8-15,19,22H,4-7,16-17H2,1-3H3,(H,27,31)/t19-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
(2R)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 550.52 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 125091443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).