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

C29H32BrCl2N3O4S — CID 133192908

IUPAC2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O
InChIInChI=1S/C29H32BrCl2N3O4S/c1-29(2,3)33-28(37)25(17-20-10-6-5-7-11-20)34(18-21-12-8-13-22(30)16-21)26(36)19-35(40(4,38)39)24-15-9-14-23(31)27(24)32/h5-16,25H,17-19H2,1-4H3,(H,33,37)
InChIKeyOAKXCGUBEUHZEM-UHFFFAOYSA-N
MW669.47 g/mol
LogP6.08
Rot. Bonds10

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

2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133192908) has the molecular formula C29H32BrCl2N3O4S and a molecular weight of 669.47 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID133192908
Molecular FormulaC29H32BrCl2N3O4S
Molecular Weight669.47 g/mol
Exact Mass667.07
IUPAC Name2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O
InChIInChI=1S/C29H32BrCl2N3O4S/c1-29(2,3)33-28(37)25(17-20-10-6-5-7-11-20)34(18-21-12-8-13-22(30)16-21)26(36)19-35(40(4,38)39)24-15-9-14-23(31)27(24)32/h5-16,25H,17-19H2,1-4H3,(H,33,37)
InChIKeyOAKXCGUBEUHZEM-UHFFFAOYSA-N
XLogP6.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.47
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132640258
2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133192905
(2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125095513
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125090867
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193668
2-[(3-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132636825
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133147941
2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133192983
N-tert-butyl-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133193973
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125092435
2-[(3-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133192864
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125099450

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133192908) is 2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is OAKXCGUBEUHZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrCl2N3O4S/c1-29(2,3)33-28(37)25(17-20-10-6-5-7-11-20)34(18-21-12-8-13-22(30)16-21)26(36)19-35(40(4,38)39)24-15-9-14-23(31)27(24)32/h5-16,25H,17-19H2,1-4H3,(H,33,37).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 669.47 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133192908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).