2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide

C29H32BrCl2N3O4S — CID 133259748

IUPAC2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C29H32BrCl2N3O4S/c1-4-20(2)33-29(37)27(17-21-8-6-5-7-9-21)34(18-22-10-15-25(31)26(32)16-22)28(36)19-35(40(3,38)39)24-13-11-23(30)12-14-24/h5-16,20,27H,4,17-19H2,1-3H3,(H,33,37)
InChIKeyKMPATMLSHCHORK-UHFFFAOYSA-N
MW669.47 g/mol
LogP6.08
Rot. Bonds12

About 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide

2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133259748) has the molecular formula C29H32BrCl2N3O4S and a molecular weight of 669.47 g/mol. Its IUPAC name is 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
PubChem CID133259748
Molecular FormulaC29H32BrCl2N3O4S
Molecular Weight669.47 g/mol
Exact Mass667.07
IUPAC Name2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C29H32BrCl2N3O4S/c1-4-20(2)33-29(37)27(17-21-8-6-5-7-9-21)34(18-22-10-15-25(31)26(32)16-22)28(36)19-35(40(3,38)39)24-13-11-23(30)12-14-24/h5-16,20,27H,4,17-19H2,1-3H3,(H,33,37)
InChIKeyKMPATMLSHCHORK-UHFFFAOYSA-N
XLogP6.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
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

(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125111879
N-butan-2-yl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133259854
N-butan-2-yl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133259766
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 133259770
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125109708
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125108171
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133220927
(2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125108415
2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259059
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125071180
(2S)-2-[(4-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125106446
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125111696

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133259748) is 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The InChIKey is KMPATMLSHCHORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrCl2N3O4S/c1-4-20(2)33-29(37)27(17-21-8-6-5-7-9-21)34(18-22-10-15-25(31)26(32)16-22)28(36)19-35(40(3,38)39)24-13-11-23(30)12-14-24/h5-16,20,27H,4,17-19H2,1-3H3,(H,33,37).
What are the key properties of 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 669.47 g/mol, XLogP of 6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133259748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).