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

C31H36BrN3O5S — CID 133228614

IUPAC2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O
InChIInChI=1S/C31H36BrN3O5S/c1-5-22(2)33-31(38)29(18-24-11-7-6-8-12-24)34(20-25-13-9-15-27(32)17-25)30(37)21-35(41(4,39)40)28-16-10-14-26(19-28)23(3)36/h6-17,19,22,29H,5,18,20-21H2,1-4H3,(H,33,38)
InChIKeyUCAWJZGTUNSRAW-UHFFFAOYSA-N
MW642.62 g/mol
LogP4.97
Rot. Bonds13

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

2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133228614) has the molecular formula C31H36BrN3O5S and a molecular weight of 642.62 g/mol. Its IUPAC name is 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
PubChem CID133228614
Molecular FormulaC31H36BrN3O5S
Molecular Weight642.62 g/mol
Exact Mass641.16
IUPAC Name2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O
InChIInChI=1S/C31H36BrN3O5S/c1-5-22(2)33-31(38)29(18-24-11-7-6-8-12-24)34(20-25-13-9-15-27(32)17-25)30(37)21-35(41(4,39)40)28-16-10-14-26(19-28)23(3)36/h6-17,19,22,29H,5,18,20-21H2,1-4H3,(H,33,38)
InChIKeyUCAWJZGTUNSRAW-UHFFFAOYSA-N
XLogP4.97
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.62
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125110290
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125111553
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125092035
(2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125108188
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100668202
(2S)-2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125110734
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125107683
2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133192955
(2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125106838
(2S)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125094825
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125087266
(2S)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125108049

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133228614) is 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The InChIKey is UCAWJZGTUNSRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36BrN3O5S/c1-5-22(2)33-31(38)29(18-24-11-7-6-8-12-24)34(20-25-13-9-15-27(32)17-25)30(37)21-35(41(4,39)40)28-16-10-14-26(19-28)23(3)36/h6-17,19,22,29H,5,18,20-21H2,1-4H3,(H,33,38).
What are the key properties of 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 642.62 g/mol, XLogP of 4.97, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133228614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).