(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide

C26H34BrN3O4S — CID 125093646

IUPAC(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCc1ccc(C)c(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C26H34BrN3O4S/c1-18-12-13-19(2)24(14-18)30(35(4,33)34)17-25(31)29(16-21-8-7-9-22(27)15-21)20(3)26(32)28-23-10-5-6-11-23/h7-9,12-15,20,23H,5-6,10-11,16-17H2,1-4H3,(H,28,32)/t20-/m1/s1
InChIKeyLONAGPGOXUETSZ-HXUWFJFHSA-N
MW564.55 g/mol
LogP4.31
Rot. Bonds9

About (2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 125093646) has the molecular formula C26H34BrN3O4S and a molecular weight of 564.55 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
PubChem CID125093646
Molecular FormulaC26H34BrN3O4S
Molecular Weight564.55 g/mol
Exact Mass563.15
IUPAC Name(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCc1ccc(C)c(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C26H34BrN3O4S/c1-18-12-13-19(2)24(14-18)30(35(4,33)34)17-25(31)29(16-21-8-7-9-22(27)15-21)20(3)26(32)28-23-10-5-6-11-23/h7-9,12-15,20,23H,5-6,10-11,16-17H2,1-4H3,(H,28,32)/t20-/m1/s1
InChIKeyLONAGPGOXUETSZ-HXUWFJFHSA-N
XLogP4.31
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.55
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125101992
(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520182
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125090564
2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133199012
(2R)-2-[(3-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125103529
(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125085323
2-[(3-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198908
2-[(3-bromophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175126
(2R)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100561392
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198339
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100562579
(2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100562144

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide (CID 125093646) is (2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide is Cc1ccc(C)c(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1.
What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The InChIKey is LONAGPGOXUETSZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H34BrN3O4S/c1-18-12-13-19(2)24(14-18)30(35(4,33)34)17-25(31)29(16-21-8-7-9-22(27)15-21)20(3)26(32)28-23-10-5-6-11-23/h7-9,12-15,20,23H,5-6,10-11,16-17H2,1-4H3,(H,28,32)/t20-/m1/s1.
What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 564.55 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 125093646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).