(2R)-2-[(4-bromophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-butylpropanamide

C22H26BrN3O4 — CID 100572903

IUPAC(2R)-2-[(4-bromophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H26BrN3O4/c1-3-4-13-24-22(28)16(2)25(15-17-9-11-19(23)12-10-17)21(27)14-18-7-5-6-8-20(18)26(29)30/h5-12,16H,3-4,13-15H2,1-2H3,(H,24,28)/t16-/m1/s1
InChIKeyXMLARJXUNLAEPM-MRXNPFEDSA-N
MW476.37 g/mol
LogP4.23
Rot. Bonds10

About (2R)-2-[(4-bromophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-butylpropanamide

(2R)-2-[(4-bromophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-butylpropanamide (PubChem CID 100572903) has the molecular formula C22H26BrN3O4 and a molecular weight of 476.37 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-butylpropanamide
PubChem CID100572903
Molecular FormulaC22H26BrN3O4
Molecular Weight476.37 g/mol
Exact Mass475.11
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H26BrN3O4/c1-3-4-13-24-22(28)16(2)25(15-17-9-11-19(23)12-10-17)21(27)14-18-7-5-6-8-20(18)26(29)30/h5-12,16H,3-4,13-15H2,1-2H3,(H,24,28)/t16-/m1/s1
InChIKeyXMLARJXUNLAEPM-MRXNPFEDSA-N
XLogP4.23
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-2-[(4-bromophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-butylpropanamide 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

2-[(3-bromophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-butylpropanamide
CID 133151771
2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
CID 132660679
2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide
CID 132662137
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
CID 100503693
N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]butanamide
CID 100578798
2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide
CID 132671415
2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
CID 132947605
2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-methylpropanamide
CID 132659103
2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butylpropanamide
CID 133257632
2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butylpropanamide
CID 133152094
(2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
CID 100542019
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
CID 100510404

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-butylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-butylpropanamide (CID 100572903) is (2R)-2-[(4-bromophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-butylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-butylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-butylpropanamide?
The InChIKey is XMLARJXUNLAEPM-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26BrN3O4/c1-3-4-13-24-22(28)16(2)25(15-17-9-11-19(23)12-10-17)21(27)14-18-7-5-6-8-20(18)26(29)30/h5-12,16H,3-4,13-15H2,1-2H3,(H,24,28)/t16-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-butylpropanamide?
(2R)-2-[(4-bromophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-butylpropanamide has a molecular weight of 476.37 g/mol, XLogP of 4.23, 10 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-(2-nitrophenyl)acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100572903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).