[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate

C24H37N3O6S — CID 55401896

IUPAC[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
SMILESCN(CC(=O)NC(C)(C)C)C(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C24H37N3O6S/c1-24(2,3)25-21(28)17-26(4)22(29)18-33-23(30)14-11-19-9-12-20(13-10-19)34(31,32)27-15-7-5-6-8-16-27/h9-10,12-13H,5-8,11,14-18H2,1-4H3,(H,25,28)
InChIKeyVTPMQGFDNXYXGE-UHFFFAOYSA-N
MW495.64 g/mol
LogP2.10
Rot. Bonds9

About [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate

[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate (PubChem CID 55401896) has the molecular formula C24H37N3O6S and a molecular weight of 495.64 g/mol. Its IUPAC name is [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate.

Molecular Properties

Compound Name[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
PubChem CID55401896
Molecular FormulaC24H37N3O6S
Molecular Weight495.64 g/mol
Exact Mass495.24
IUPAC Name[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
SMILESCN(CC(=O)NC(C)(C)C)C(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C24H37N3O6S/c1-24(2,3)25-21(28)17-26(4)22(29)18-33-23(30)14-11-19-9-12-20(13-10-19)34(31,32)27-15-7-5-6-8-16-27/h9-10,12-13H,5-8,11,14-18H2,1-4H3,(H,25,28)
InChIKeyVTPMQGFDNXYXGE-UHFFFAOYSA-N
XLogP2.10
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate with MolForge

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Related Compounds

[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55358005
ethyl 4-[[2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyloxy]acetyl]amino]butanoate
CID 42988744
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 7833231
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 7833234
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 55529294
[2-oxo-2-(pentylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 34941271
[(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 55475357
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 27137679
[2-(1-cyclopropylethylamino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55398761
N-[2-(tert-butylamino)-2-oxoethyl]-2-[2-(dimethylamino)-5-piperidin-1-ylsulfonylanilino]-N-methylacetamide
CID 55411385
N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 46477648
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55926942

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate?
The IUPAC name of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate (CID 55401896) is [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate.
What is the SMILES notation for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate?
The canonical SMILES for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate is CN(CC(=O)NC(C)(C)C)C(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate?
The InChIKey is VTPMQGFDNXYXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O6S/c1-24(2,3)25-21(28)17-26(4)22(29)18-33-23(30)14-11-19-9-12-20(13-10-19)34(31,32)27-15-7-5-6-8-16-27/h9-10,12-13H,5-8,11,14-18H2,1-4H3,(H,25,28).
What are the key properties of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate?
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate has a molecular weight of 495.64 g/mol, XLogP of 2.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate is sourced from PubChem (CID 55401896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).