(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide

C25H31BrCl2N2O3 — CID 100722474

IUPAC(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C25H31BrCl2N2O3/c1-6-17(5)29-25(32)22(7-2)30(13-18-8-9-19(27)12-21(18)28)23(31)14-33-20-10-15(3)24(26)16(4)11-20/h8-12,17,22H,6-7,13-14H2,1-5H3,(H,29,32)/t17-,22-/m0/s1
InChIKeyLBKXTECTVJHXLH-JTSKRJEESA-N
MW558.34 g/mol
LogP6.47
Rot. Bonds10

About (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide

(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 100722474) has the molecular formula C25H31BrCl2N2O3 and a molecular weight of 558.34 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
PubChem CID100722474
Molecular FormulaC25H31BrCl2N2O3
Molecular Weight558.34 g/mol
Exact Mass556.09
IUPAC Name(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C25H31BrCl2N2O3/c1-6-17(5)29-25(32)22(7-2)30(13-18-8-9-19(27)12-21(18)28)23(31)14-33-20-10-15(3)24(26)16(4)11-20/h8-12,17,22H,6-7,13-14H2,1-5H3,(H,29,32)/t17-,22-/m0/s1
InChIKeyLBKXTECTVJHXLH-JTSKRJEESA-N
XLogP6.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.34
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide 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

(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100722436
(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100694707
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100722901
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100588010
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]butanamide
CID 132721077
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]butanamide
CID 100716634
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100725144
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132741874
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]butanamide
CID 132724807
N-butan-2-yl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 132947101
N-butan-2-yl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 132731137
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]butanamide
CID 100725323

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The IUPAC name of (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (CID 100722474) is (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)c(Br)c(C)c1.
What is the InChIKey of (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The InChIKey is LBKXTECTVJHXLH-JTSKRJEESA-N. The full InChI is InChI=1S/C25H31BrCl2N2O3/c1-6-17(5)29-25(32)22(7-2)30(13-18-8-9-19(27)12-21(18)28)23(31)14-33-20-10-15(3)24(26)16(4)11-20/h8-12,17,22H,6-7,13-14H2,1-5H3,(H,29,32)/t17-,22-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 558.34 g/mol, XLogP of 6.47, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 100722474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).