2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide

C28H30Br2N2O2S — CID 132638914

IUPAC2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C28H30Br2N2O2S/c1-2-15-31-28(34)26(17-21-7-4-3-5-8-21)32(18-23-9-6-10-25(30)16-23)27(33)20-35-19-22-11-13-24(29)14-12-22/h3-14,16,26H,2,15,17-20H2,1H3,(H,31,34)
InChIKeyWVDNGJFZCVAHRA-UHFFFAOYSA-N
MW618.44 g/mol
LogP6.61
Rot. Bonds12

About 2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide

2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132638914) has the molecular formula C28H30Br2N2O2S and a molecular weight of 618.44 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132638914
Molecular FormulaC28H30Br2N2O2S
Molecular Weight618.44 g/mol
Exact Mass616.04
IUPAC Name2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C28H30Br2N2O2S/c1-2-15-31-28(34)26(17-21-7-4-3-5-8-21)32(18-23-9-6-10-25(30)16-23)27(33)20-35-19-22-11-13-24(29)14-12-22/h3-14,16,26H,2,15,17-20H2,1H3,(H,31,34)
InChIKeyWVDNGJFZCVAHRA-UHFFFAOYSA-N
XLogP6.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.44
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132625049
2-[(2-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133232418
2-[(4-bromophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132627402
2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228443
(2S)-2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100670186
2-[(3-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132623510
(2R)-2-[(3-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100663346
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100674748
(2R)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100523812
2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193033
(2R)-2-[3-benzylsulfanylpropanoyl-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100669796
2-[(3-bromophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132622813

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide (CID 132638914) is 2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=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]-3-phenyl-N-propylpropanamide?
The InChIKey is WVDNGJFZCVAHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Br2N2O2S/c1-2-15-31-28(34)26(17-21-7-4-3-5-8-21)32(18-23-9-6-10-25(30)16-23)27(33)20-35-19-22-11-13-24(29)14-12-22/h3-14,16,26H,2,15,17-20H2,1H3,(H,31,34).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide?
2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 618.44 g/mol, XLogP of 6.61, 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]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132638914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).