N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

C26H37N3O6S — CID 132730942

IUPACN-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCOc1ccc(N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(OC)c1
InChIInChI=1S/C26H37N3O6S/c1-19(25(31)27-26(2,3)4)28(16-15-20-11-9-8-10-12-20)24(30)18-29(36(7,32)33)22-14-13-21(34-5)17-23(22)35-6/h8-14,17,19H,15-16,18H2,1-7H3,(H,27,31)
InChIKeyNDQDSUIZUGARKO-UHFFFAOYSA-N
MW519.66 g/mol
LogP2.84
Rot. Bonds11

About N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 132730942) has the molecular formula C26H37N3O6S and a molecular weight of 519.66 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID132730942
Molecular FormulaC26H37N3O6S
Molecular Weight519.66 g/mol
Exact Mass519.24
IUPAC NameN-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCOc1ccc(N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(OC)c1
InChIInChI=1S/C26H37N3O6S/c1-19(25(31)27-26(2,3)4)28(16-15-20-11-9-8-10-12-20)24(30)18-29(36(7,32)33)22-14-13-21(34-5)17-23(22)35-6/h8-14,17,19H,15-16,18H2,1-7H3,(H,27,31)
InChIKeyNDQDSUIZUGARKO-UHFFFAOYSA-N
XLogP2.84
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.66
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132680679
N-butan-2-yl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132730893
(2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125057772
(2R)-N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 125106092
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125050855
N-tert-butyl-2-[2-phenylethyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132741335
(2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532273
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125101592
N-tert-butyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132724388
(2R)-N-tert-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125058229
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide
CID 132746052
N-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132628494

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (CID 132730942) is N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is COc1ccc(N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(OC)c1.
What is the InChIKey of N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is NDQDSUIZUGARKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O6S/c1-19(25(31)27-26(2,3)4)28(16-15-20-11-9-8-10-12-20)24(30)18-29(36(7,32)33)22-14-13-21(34-5)17-23(22)35-6/h8-14,17,19H,15-16,18H2,1-7H3,(H,27,31).
What are the key properties of N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 519.66 g/mol, XLogP of 2.84, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 132730942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).