(2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide

C24H32BrN3O5S — CID 125056984

IUPAC(2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCOc1ccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C24H32BrN3O5S/c1-17(23(30)26-24(2,3)4)27(15-18-11-13-19(33-5)14-12-18)22(29)16-28(34(6,31)32)21-10-8-7-9-20(21)25/h7-14,17H,15-16H2,1-6H3,(H,26,30)/t17-/m1/s1
InChIKeyMXSPPNNQYBWEEC-QGZVFWFLSA-N
MW554.51 g/mol
LogP3.56
Rot. Bonds9

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

(2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide (PubChem CID 125056984) has the molecular formula C24H32BrN3O5S and a molecular weight of 554.51 g/mol. Its IUPAC name is (2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
PubChem CID125056984
Molecular FormulaC24H32BrN3O5S
Molecular Weight554.51 g/mol
Exact Mass553.12
IUPAC Name(2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCOc1ccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C24H32BrN3O5S/c1-17(23(30)26-24(2,3)4)27(15-18-11-13-19(33-5)14-12-18)22(29)16-28(34(6,31)32)21-10-8-7-9-20(21)25/h7-14,17H,15-16H2,1-6H3,(H,26,30)/t17-/m1/s1
InChIKeyMXSPPNNQYBWEEC-QGZVFWFLSA-N
XLogP3.56
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.51
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100717923
(2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125047158
(2R)-N-tert-butyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125050852
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132736486
N-tert-butyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132737184
(2R)-N-tert-butyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125061561
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132742879
(2R)-N-tert-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125058229
2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 132725057
(2R)-N-tert-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125059819
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194924
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132742678

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide?
The IUPAC name of (2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide (CID 125056984) is (2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for (2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide is COc1ccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of (2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide?
The InChIKey is MXSPPNNQYBWEEC-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H32BrN3O5S/c1-17(23(30)26-24(2,3)4)27(15-18-11-13-19(33-5)14-12-18)22(29)16-28(34(6,31)32)21-10-8-7-9-20(21)25/h7-14,17H,15-16H2,1-6H3,(H,26,30)/t17-/m1/s1.
What are the key properties of (2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide?
(2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide has a molecular weight of 554.51 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 125056984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).