2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

C31H36BrN3O5S — CID 133192955

IUPAC2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCC(=O)c1cccc(N(CC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C31H36BrN3O5S/c1-22(36)25-14-10-16-27(19-25)35(41(5,39)40)21-29(37)34(20-24-13-9-15-26(32)17-24)28(30(38)33-31(2,3)4)18-23-11-7-6-8-12-23/h6-17,19,28H,18,20-21H2,1-5H3,(H,33,38)
InChIKeyXQXWMZDSKCIWSC-UHFFFAOYSA-N
MW642.62 g/mol
LogP4.97
Rot. Bonds11

About 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133192955) 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-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID133192955
Molecular FormulaC31H36BrN3O5S
Molecular Weight642.62 g/mol
Exact Mass641.16
IUPAC Name2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCC(=O)c1cccc(N(CC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C31H36BrN3O5S/c1-22(36)25-14-10-16-27(19-25)35(41(5,39)40)21-29(37)34(20-24-13-9-15-26(32)17-24)28(30(38)33-31(2,3)4)18-23-11-7-6-8-12-23/h6-17,19,28H,18,20-21H2,1-5H3,(H,33,38)
InChIKeyXQXWMZDSKCIWSC-UHFFFAOYSA-N
XLogP4.97
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
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-butyl-3-phenylpropanamide
CID 100668202
2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133192889
2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133192983
2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228614
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125087266
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125110290
2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132640458
2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133192905
2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-tert-butylpropanamide
CID 132984596
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125090867
(2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125095513
2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133192908

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133192955) is 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is CC(=O)c1cccc(N(CC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)c1.
What is the InChIKey of 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is XQXWMZDSKCIWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36BrN3O5S/c1-22(36)25-14-10-16-27(19-25)35(41(5,39)40)21-29(37)34(20-24-13-9-15-26(32)17-24)28(30(38)33-31(2,3)4)18-23-11-7-6-8-12-23/h6-17,19,28H,18,20-21H2,1-5H3,(H,33,38).
What are the key properties of 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 642.62 g/mol, XLogP of 4.97, 11 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-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133192955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).