N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

C26H37N3O7S — CID 132734820

IUPACN-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O
InChIInChI=1S/C26H37N3O7S/c1-8-18(2)27-26(31)19(3)28(16-20-10-9-11-22(14-20)34-4)25(30)17-29(37(7,32)33)21-12-13-23(35-5)24(15-21)36-6/h9-15,18-19H,8,16-17H2,1-7H3,(H,27,31)
InChIKeySJPGKURGUWDBIP-UHFFFAOYSA-N
MW535.66 g/mol
LogP2.81
Rot. Bonds13

About N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (PubChem CID 132734820) has the molecular formula C26H37N3O7S and a molecular weight of 535.66 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
PubChem CID132734820
Molecular FormulaC26H37N3O7S
Molecular Weight535.66 g/mol
Exact Mass535.24
IUPAC NameN-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O
InChIInChI=1S/C26H37N3O7S/c1-8-18(2)27-26(31)19(3)28(16-20-10-9-11-22(14-20)34-4)25(30)17-29(37(7,32)33)21-12-13-23(35-5)24(15-21)36-6/h9-15,18-19H,8,16-17H2,1-7H3,(H,27,31)
InChIKeySJPGKURGUWDBIP-UHFFFAOYSA-N
XLogP2.81
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.66
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100745172
(2R)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100518424
(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125093939
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125093938
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125069679
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125088742
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125072330
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125072335
(2S)-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100518976
N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133153494
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100602912
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125093932

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (CID 132734820) is N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is CCC(C)NC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O.
What is the InChIKey of N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is SJPGKURGUWDBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O7S/c1-8-18(2)27-26(31)19(3)28(16-20-10-9-11-22(14-20)34-4)25(30)17-29(37(7,32)33)21-12-13-23(35-5)24(15-21)36-6/h9-15,18-19H,8,16-17H2,1-7H3,(H,27,31).
What are the key properties of N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 535.66 g/mol, XLogP of 2.81, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132734820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).