2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide

C28H29BrCl2N2O2 — CID 133259282

IUPAC2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H29BrCl2N2O2/c1-3-19(2)32-28(35)26(15-20-7-5-4-6-8-20)33(18-21-9-12-23(29)13-10-21)27(34)16-22-11-14-24(30)17-25(22)31/h4-14,17,19,26H,3,15-16,18H2,1-2H3,(H,32,35)
InChIKeyBVYNAFIYNLYSAO-UHFFFAOYSA-N
MW576.36 g/mol
LogP6.85
Rot. Bonds10

About 2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133259282) has the molecular formula C28H29BrCl2N2O2 and a molecular weight of 576.36 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
PubChem CID133259282
Molecular FormulaC28H29BrCl2N2O2
Molecular Weight576.36 g/mol
Exact Mass574.08
IUPAC Name2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H29BrCl2N2O2/c1-3-19(2)32-28(35)26(15-20-7-5-4-6-8-20)33(18-21-9-12-23(29)13-10-21)27(34)16-22-11-14-24(30)17-25(22)31/h4-14,17,19,26H,3,15-16,18H2,1-2H3,(H,32,35)
InChIKeyBVYNAFIYNLYSAO-UHFFFAOYSA-N
XLogP6.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.36
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 133233821
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 133221139
N-butan-2-yl-2-[[2-(2-chlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133259512
2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132624353
(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100680294
(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125108608
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133233826
2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228744
(2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100523148
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125107895
2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259285
2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133254851

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133259282) is 2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The InChIKey is BVYNAFIYNLYSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrCl2N2O2/c1-3-19(2)32-28(35)26(15-20-7-5-4-6-8-20)33(18-21-9-12-23(29)13-10-21)27(34)16-22-11-14-24(30)17-25(22)31/h4-14,17,19,26H,3,15-16,18H2,1-2H3,(H,32,35).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 576.36 g/mol, XLogP of 6.85, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133259282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).