(2R)-2-[(4-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide

C25H34BrN3O4S — CID 125110406

IUPAC(2R)-2-[(4-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C25H34BrN3O4S/c1-7-19-10-14-22(15-11-19)29(34(6,32)33)17-23(30)28(16-20-8-12-21(26)13-9-20)18(2)24(31)27-25(3,4)5/h8-15,18H,7,16-17H2,1-6H3,(H,27,31)/t18-/m1/s1
InChIKeyUIYLPXAPRGKPIJ-GOSISDBHSA-N
MW552.54 g/mol
LogP4.11
Rot. Bonds9

About (2R)-2-[(4-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide

(2R)-2-[(4-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide (PubChem CID 125110406) has the molecular formula C25H34BrN3O4S and a molecular weight of 552.54 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
PubChem CID125110406
Molecular FormulaC25H34BrN3O4S
Molecular Weight552.54 g/mol
Exact Mass551.15
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C25H34BrN3O4S/c1-7-19-10-14-22(15-11-19)29(34(6,32)33)17-23(30)28(16-20-8-12-21(26)13-9-20)18(2)24(31)27-25(3,4)5/h8-15,18H,7,16-17H2,1-6H3,(H,27,31)/t18-/m1/s1
InChIKeyUIYLPXAPRGKPIJ-GOSISDBHSA-N
XLogP4.11
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 132723303
(2R)-2-[(4-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125074701
2-[(4-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132624981
(2R)-2-[(4-bromophenyl)methyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125110700
2-[(4-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133146291
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 133153847
N-tert-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132729778
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125097594
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133146185
(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125058933
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-tert-butylpropanamide
CID 125084425
2-[(3-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133145881

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide (CID 125110406) is (2R)-2-[(4-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide is CCc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
The InChIKey is UIYLPXAPRGKPIJ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H34BrN3O4S/c1-7-19-10-14-22(15-11-19)29(34(6,32)33)17-23(30)28(16-20-8-12-21(26)13-9-20)18(2)24(31)27-25(3,4)5/h8-15,18H,7,16-17H2,1-6H3,(H,27,31)/t18-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
(2R)-2-[(4-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide has a molecular weight of 552.54 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 125110406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).