N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide

C33H43N3O8S — CID 132756747

IUPACN-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCOc1ccc(OC)c(N(CC(=O)N(Cc2cccc(C)c2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C33H43N3O8S/c1-22-11-10-12-24(17-22)20-35(23(2)32(38)34-33(3,4)5)31(37)21-36(27-18-25(41-6)13-15-28(27)42-7)45(39,40)26-14-16-29(43-8)30(19-26)44-9/h10-19,23H,20-21H2,1-9H3,(H,34,38)
InChIKeyVNRAQDFDIXOCCS-UHFFFAOYSA-N
MW641.79 g/mol
LogP4.56
Rot. Bonds13

About N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide

N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (PubChem CID 132756747) has the molecular formula C33H43N3O8S and a molecular weight of 641.79 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
PubChem CID132756747
Molecular FormulaC33H43N3O8S
Molecular Weight641.79 g/mol
Exact Mass641.28
IUPAC NameN-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCOc1ccc(OC)c(N(CC(=O)N(Cc2cccc(C)c2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C33H43N3O8S/c1-22-11-10-12-24(17-22)20-35(23(2)32(38)34-33(3,4)5)31(37)21-36(27-18-25(41-6)13-15-28(27)42-7)45(39,40)26-14-16-29(43-8)30(19-26)44-9/h10-19,23H,20-21H2,1-9H3,(H,34,38)
InChIKeyVNRAQDFDIXOCCS-UHFFFAOYSA-N
XLogP4.56
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.79
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132746048
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide
CID 132759360
(2R)-N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide
CID 125105986
(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide
CID 125051384
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132738905
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132757883
2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132746041
(2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125050908
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132698078
(2R)-2-[benzyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125101975
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233034
(2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125101444

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (CID 132756747) is N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(C)c2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The InChIKey is VNRAQDFDIXOCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O8S/c1-22-11-10-12-24(17-22)20-35(23(2)32(38)34-33(3,4)5)31(37)21-36(27-18-25(41-6)13-15-28(27)42-7)45(39,40)26-14-16-29(43-8)30(19-26)44-9/h10-19,23H,20-21H2,1-9H3,(H,34,38).
What are the key properties of N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide has a molecular weight of 641.79 g/mol, XLogP of 4.56, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132756747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).