[1-amino-2-[[3-[2-[2-(2-ethoxy-2-oxoethoxy)-4-propan-2-ylphenyl]ethylsulfamoyl]-4-phenylmethoxyphenyl]methylideneamino]-1-hydroxy-2-oxoethyl] 2,2-dimethylpropanoate

C36H45N3O10S — CID 68838845

IUPAC[1-amino-2-[[3-[2-[2-(2-ethoxy-2-oxoethoxy)-4-propan-2-ylphenyl]ethylsulfamoyl]-4-phenylmethoxyphenyl]methylideneamino]-1-hydroxy-2-oxoethyl] 2,2-dimethylpropanoate
SMILESCCOC(=O)COc1cc(C(C)C)ccc1CCNS(=O)(=O)c1cc(/C=N/C(=O)C(N)(O)OC(=O)C(C)(C)C)ccc1OCc1ccccc1
InChIInChI=1S/C36H45N3O10S/c1-7-46-32(40)23-48-30-20-28(24(2)3)15-14-27(30)17-18-39-50(44,45)31-19-26(13-16-29(31)47-22-25-11-9-8-10-12-25)21-38-33(41)36(37,43)49-34(42)35(4,5)6/h8-16,19-21,24,39,43H,7,17-18,22-23,37H2,1-6H3/b38-21+
InChIKeyDPTBQYKERIQWJZ-BBUXEPKYSA-N
MW711.83 g/mol
LogP3.99
Rot. Bonds16

About [1-amino-2-[[3-[2-[2-(2-ethoxy-2-oxoethoxy)-4-propan-2-ylphenyl]ethylsulfamoyl]-4-phenylmethoxyphenyl]methylideneamino]-1-hydroxy-2-oxoethyl] 2,2-dimethylpropanoate

[1-amino-2-[[3-[2-[2-(2-ethoxy-2-oxoethoxy)-4-propan-2-ylphenyl]ethylsulfamoyl]-4-phenylmethoxyphenyl]methylideneamino]-1-hydroxy-2-oxoethyl] 2,2-dimethylpropanoate (PubChem CID 68838845) has the molecular formula C36H45N3O10S and a molecular weight of 711.83 g/mol. Its IUPAC name is [1-amino-2-[[3-[2-[2-(2-ethoxy-2-oxoethoxy)-4-propan-2-ylphenyl]ethylsulfamoyl]-4-phenylmethoxyphenyl]methylideneamino]-1-hydroxy-2-oxoethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-amino-2-[[3-[2-[2-(2-ethoxy-2-oxoethoxy)-4-propan-2-ylphenyl]ethylsulfamoyl]-4-phenylmethoxyphenyl]methylideneamino]-1-hydroxy-2-oxoethyl] 2,2-dimethylpropanoate
PubChem CID68838845
Molecular FormulaC36H45N3O10S
Molecular Weight711.83 g/mol
Exact Mass711.28
IUPAC Name[1-amino-2-[[3-[2-[2-(2-ethoxy-2-oxoethoxy)-4-propan-2-ylphenyl]ethylsulfamoyl]-4-phenylmethoxyphenyl]methylideneamino]-1-hydroxy-2-oxoethyl] 2,2-dimethylpropanoate
SMILESCCOC(=O)COc1cc(C(C)C)ccc1CCNS(=O)(=O)c1cc(/C=N/C(=O)C(N)(O)OC(=O)C(C)(C)C)ccc1OCc1ccccc1
InChIInChI=1S/C36H45N3O10S/c1-7-46-32(40)23-48-30-20-28(24(2)3)15-14-27(30)17-18-39-50(44,45)31-19-26(13-16-29(31)47-22-25-11-9-8-10-12-25)21-38-33(41)36(37,43)49-34(42)35(4,5)6/h8-16,19-21,24,39,43H,7,17-18,22-23,37H2,1-6H3/b38-21+
InChIKeyDPTBQYKERIQWJZ-BBUXEPKYSA-N
XLogP3.99
TPSA192.91 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.83
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [1-amino-2-[[3-[2-[2-(2-ethoxy-2-oxoethoxy)-4-propan-2-ylphenyl]ethylsulfamoyl]-4-phenylmethoxyphenyl]methylideneamino]-1-hydroxy-2-oxoethyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

5-cyano-2-methoxy-N-[2-(2-phenylmethoxy-4-propan-2-ylphenyl)ethyl]benzenesulfonamide
CID 18457002
N-benzyl-2-ethoxy-5-propan-2-ylbenzenesulfonamide
CID 2234187
2-(2-methyl-5-propan-2-ylphenoxy)-N-[(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4076296
N-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 4008374
chloromethane;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;(R)-N-[(3-fluoro-4-phenylmethoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 159788654
[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]urea
CID 1267665
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 6009481
ethyl 2-(2-fluoro-5-propan-2-ylphenoxy)acetate
CID 137495372
ethyl (2S)-2-(methylamino)-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate
CID 71217588
ethyl N-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]carbamate
CID 6902975
ethyl N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]carbamate
CID 6902439
N'-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-propan-2-yloxamide
CID 9351747

Frequently Asked Questions

What is the IUPAC name of [1-amino-2-[[3-[2-[2-(2-ethoxy-2-oxoethoxy)-4-propan-2-ylphenyl]ethylsulfamoyl]-4-phenylmethoxyphenyl]methylideneamino]-1-hydroxy-2-oxoethyl] 2,2-dimethylpropanoate?
The IUPAC name of [1-amino-2-[[3-[2-[2-(2-ethoxy-2-oxoethoxy)-4-propan-2-ylphenyl]ethylsulfamoyl]-4-phenylmethoxyphenyl]methylideneamino]-1-hydroxy-2-oxoethyl] 2,2-dimethylpropanoate (CID 68838845) is [1-amino-2-[[3-[2-[2-(2-ethoxy-2-oxoethoxy)-4-propan-2-ylphenyl]ethylsulfamoyl]-4-phenylmethoxyphenyl]methylideneamino]-1-hydroxy-2-oxoethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-amino-2-[[3-[2-[2-(2-ethoxy-2-oxoethoxy)-4-propan-2-ylphenyl]ethylsulfamoyl]-4-phenylmethoxyphenyl]methylideneamino]-1-hydroxy-2-oxoethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-amino-2-[[3-[2-[2-(2-ethoxy-2-oxoethoxy)-4-propan-2-ylphenyl]ethylsulfamoyl]-4-phenylmethoxyphenyl]methylideneamino]-1-hydroxy-2-oxoethyl] 2,2-dimethylpropanoate is CCOC(=O)COc1cc(C(C)C)ccc1CCNS(=O)(=O)c1cc(/C=N/C(=O)C(N)(O)OC(=O)C(C)(C)C)ccc1OCc1ccccc1.
What is the InChIKey of [1-amino-2-[[3-[2-[2-(2-ethoxy-2-oxoethoxy)-4-propan-2-ylphenyl]ethylsulfamoyl]-4-phenylmethoxyphenyl]methylideneamino]-1-hydroxy-2-oxoethyl] 2,2-dimethylpropanoate?
The InChIKey is DPTBQYKERIQWJZ-BBUXEPKYSA-N. The full InChI is InChI=1S/C36H45N3O10S/c1-7-46-32(40)23-48-30-20-28(24(2)3)15-14-27(30)17-18-39-50(44,45)31-19-26(13-16-29(31)47-22-25-11-9-8-10-12-25)21-38-33(41)36(37,43)49-34(42)35(4,5)6/h8-16,19-21,24,39,43H,7,17-18,22-23,37H2,1-6H3/b38-21+.
What are the key properties of [1-amino-2-[[3-[2-[2-(2-ethoxy-2-oxoethoxy)-4-propan-2-ylphenyl]ethylsulfamoyl]-4-phenylmethoxyphenyl]methylideneamino]-1-hydroxy-2-oxoethyl] 2,2-dimethylpropanoate?
[1-amino-2-[[3-[2-[2-(2-ethoxy-2-oxoethoxy)-4-propan-2-ylphenyl]ethylsulfamoyl]-4-phenylmethoxyphenyl]methylideneamino]-1-hydroxy-2-oxoethyl] 2,2-dimethylpropanoate has a molecular weight of 711.83 g/mol, XLogP of 3.99, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-[[3-[2-[2-(2-ethoxy-2-oxoethoxy)-4-propan-2-ylphenyl]ethylsulfamoyl]-4-phenylmethoxyphenyl]methylideneamino]-1-hydroxy-2-oxoethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 68838845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).