2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide

C28H30BrClN2O2 — CID 133228744

IUPAC2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1Cl
InChIInChI=1S/C28H30BrClN2O2/c1-3-20(2)31-28(34)26(17-21-10-5-4-6-11-21)32(19-22-12-9-14-24(29)16-22)27(33)18-23-13-7-8-15-25(23)30/h4-16,20,26H,3,17-19H2,1-2H3,(H,31,34)
InChIKeyVVLDEZHNDDOAJW-UHFFFAOYSA-N
MW541.92 g/mol
LogP6.20
Rot. Bonds10

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

2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133228744) has the molecular formula C28H30BrClN2O2 and a molecular weight of 541.92 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
PubChem CID133228744
Molecular FormulaC28H30BrClN2O2
Molecular Weight541.92 g/mol
Exact Mass540.12
IUPAC Name2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1Cl
InChIInChI=1S/C28H30BrClN2O2/c1-3-20(2)31-28(34)26(17-21-10-5-4-6-11-21)32(19-22-12-9-14-24(29)16-22)27(33)18-23-13-7-8-15-25(23)30/h4-16,20,26H,3,17-19H2,1-2H3,(H,31,34)
InChIKeyVVLDEZHNDDOAJW-UHFFFAOYSA-N
XLogP6.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.92
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100671570
2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259282
(2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100523148
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125107281
2-[(3-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228557
N-butan-2-yl-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133220811
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
(2S)-2-[(3-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100522467
N-butan-2-yl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227734
(2R)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100517856
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133233482

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133228744) is 2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1Cl.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The InChIKey is VVLDEZHNDDOAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrClN2O2/c1-3-20(2)31-28(34)26(17-21-10-5-4-6-11-21)32(19-22-12-9-14-24(29)16-22)27(33)18-23-13-7-8-15-25(23)30/h4-16,20,26H,3,17-19H2,1-2H3,(H,31,34).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 541.92 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133228744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).