2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide

C26H37N3O6S — CID 132730885

IUPAC2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C26H37N3O6S/c1-8-21(25(31)27-26(2,3)4)28(17-19-12-10-9-11-13-19)24(30)18-29(36(7,32)33)22-16-20(34-5)14-15-23(22)35-6/h9-16,21H,8,17-18H2,1-7H3,(H,27,31)
InChIKeyXDTOHRCEOJEHAL-UHFFFAOYSA-N
MW519.66 g/mol
LogP3.19
Rot. Bonds11

About 2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide

2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide (PubChem CID 132730885) has the molecular formula C26H37N3O6S and a molecular weight of 519.66 g/mol. Its IUPAC name is 2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide
PubChem CID132730885
Molecular FormulaC26H37N3O6S
Molecular Weight519.66 g/mol
Exact Mass519.24
IUPAC Name2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C26H37N3O6S/c1-8-21(25(31)27-26(2,3)4)28(17-19-12-10-9-11-13-19)24(30)18-29(36(7,32)33)22-16-20(34-5)14-15-23(22)35-6/h9-16,21H,8,17-18H2,1-7H3,(H,27,31)
InChIKeyXDTOHRCEOJEHAL-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132624177
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125099450
(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125091722
(2R)-N-tert-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125059819
N-tert-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132629407
N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132645488
(2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100606974
(2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125106052
2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132625085
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-benzylamino]-N-tert-butylbutanamide
CID 132747304
(2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100630946
2-[benzyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146505

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide?
The IUPAC name of 2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide (CID 132730885) is 2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide?
The canonical SMILES for 2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide?
The InChIKey is XDTOHRCEOJEHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O6S/c1-8-21(25(31)27-26(2,3)4)28(17-19-12-10-9-11-13-19)24(30)18-29(36(7,32)33)22-16-20(34-5)14-15-23(22)35-6/h9-16,21H,8,17-18H2,1-7H3,(H,27,31).
What are the key properties of 2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide?
2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide has a molecular weight of 519.66 g/mol, XLogP of 3.19, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide is sourced from PubChem (CID 132730885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).