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

C29H32Br2N2O2S — CID 133228443

IUPAC2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C29H32Br2N2O2S/c1-3-21(2)32-29(35)27(17-22-8-5-4-6-9-22)33(18-24-10-7-11-26(31)16-24)28(34)20-36-19-23-12-14-25(30)15-13-23/h4-16,21,27H,3,17-20H2,1-2H3,(H,32,35)
InChIKeyGGRAFYBLDMKPAF-UHFFFAOYSA-N
MW632.46 g/mol
LogP7.00
Rot. Bonds12

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

2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133228443) has the molecular formula C29H32Br2N2O2S and a molecular weight of 632.46 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
PubChem CID133228443
Molecular FormulaC29H32Br2N2O2S
Molecular Weight632.46 g/mol
Exact Mass630.06
IUPAC Name2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C29H32Br2N2O2S/c1-3-21(2)32-29(35)27(17-22-8-5-4-6-9-22)33(18-24-10-7-11-26(31)16-24)28(34)20-36-19-23-12-14-25(30)15-13-23/h4-16,21,27H,3,17-20H2,1-2H3,(H,32,35)
InChIKeyGGRAFYBLDMKPAF-UHFFFAOYSA-N
XLogP7.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.46
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide 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-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228778
2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228435
2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132638914
2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226746
(2R)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100523812
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100667944
2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259209
2-[(2-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133232418
(2S)-2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100518078
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133259639
2-[benzyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132625049
(2R)-2-[(4-bromophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100528390

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133228443) is 2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(Br)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The InChIKey is GGRAFYBLDMKPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Br2N2O2S/c1-3-21(2)32-29(35)27(17-22-8-5-4-6-9-22)33(18-24-10-7-11-26(31)16-24)28(34)20-36-19-23-12-14-25(30)15-13-23/h4-16,21,27H,3,17-20H2,1-2H3,(H,32,35).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 632.46 g/mol, XLogP of 7.00, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133228443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).