2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-[3-[5-(diethylsulfamoyl)-2-methoxyanilino]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-oxopropanoyl]-2-methoxyphenyl]butanamide

C47H63N5O10S — CID 21447917

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-[3-[5-(diethylsulfamoyl)-2-methoxyanilino]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-oxopropanoyl]-2-methoxyphenyl]butanamide
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cc(C(=O)C(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2OC)N2C(=O)C3CCCN3C2=O)ccc1OC
InChIInChI=1S/C47H63N5O10S/c1-12-36(62-37-23-20-30(46(6,7)13-2)27-32(37)47(8,9)14-3)42(54)48-33-26-29(19-22-38(33)60-10)41(53)40(52-44(56)35-18-17-25-51(35)45(52)57)43(55)49-34-28-31(21-24-39(34)61-11)63(58,59)50(15-4)16-5/h19-24,26-28,35-36,40H,12-18,25H2,1-11H3,(H,48,54)(H,49,55)
InChIKeyUWRVPICQLKNRAJ-UHFFFAOYSA-N
MW890.11 g/mol
LogP7.52
Rot. Bonds20

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-[3-[5-(diethylsulfamoyl)-2-methoxyanilino]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-oxopropanoyl]-2-methoxyphenyl]butanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-[3-[5-(diethylsulfamoyl)-2-methoxyanilino]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-oxopropanoyl]-2-methoxyphenyl]butanamide (PubChem CID 21447917) has the molecular formula C47H63N5O10S and a molecular weight of 890.11 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-[3-[5-(diethylsulfamoyl)-2-methoxyanilino]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-oxopropanoyl]-2-methoxyphenyl]butanamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-[3-[5-(diethylsulfamoyl)-2-methoxyanilino]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-oxopropanoyl]-2-methoxyphenyl]butanamide
PubChem CID21447917
Molecular FormulaC47H63N5O10S
Molecular Weight890.11 g/mol
Exact Mass889.43
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-[3-[5-(diethylsulfamoyl)-2-methoxyanilino]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-oxopropanoyl]-2-methoxyphenyl]butanamide
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cc(C(=O)C(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2OC)N2C(=O)C3CCCN3C2=O)ccc1OC
InChIInChI=1S/C47H63N5O10S/c1-12-36(62-37-23-20-30(46(6,7)13-2)27-32(37)47(8,9)14-3)42(54)48-33-26-29(19-22-38(33)60-10)41(53)40(52-44(56)35-18-17-25-51(35)45(52)57)43(55)49-34-28-31(21-24-39(34)61-11)63(58,59)50(15-4)16-5/h19-24,26-28,35-36,40H,12-18,25H2,1-11H3,(H,48,54)(H,49,55)
InChIKeyUWRVPICQLKNRAJ-UHFFFAOYSA-N
XLogP7.52
TPSA180.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.11
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-[3-[5-(diethylsulfamoyl)-2-methoxyanilino]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-oxopropanoyl]-2-methoxyphenyl]butanamide with MolForge

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Related Compounds

N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4,4-dimethyl-3-oxopentanamide
CID 21447918
N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-methoxyphenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide
CID 23525004
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide
CID 11828951
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-hydroxy-4-(methanesulfonamido)phenyl]butanamide
CID 101307852
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-iodobenzamide
CID 26901201
[2,4-bis(2-methylbutan-2-yl)phenyl] 3-acetamido-4-methoxybenzenesulfonate
CID 4524908
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-fluorobutanoylamino)-3-hydroxyphenyl]butanamide
CID 101292228
(2S)-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-ethylhexanamide
CID 7299565
4-(cyclopropylsulfamoyl)-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]benzamide
CID 24643912
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-[4-(2-phenylpropan-2-yl)phenoxy]propanamide
CID 53266684
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-imidazol-1-yl-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]butanamide
CID 20555349
N-[5-[3-anilino-2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl)-2-chloro-3-oxopropanoyl]-2-methoxyphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 22764770

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-[3-[5-(diethylsulfamoyl)-2-methoxyanilino]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-oxopropanoyl]-2-methoxyphenyl]butanamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-[3-[5-(diethylsulfamoyl)-2-methoxyanilino]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-oxopropanoyl]-2-methoxyphenyl]butanamide (CID 21447917) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-[3-[5-(diethylsulfamoyl)-2-methoxyanilino]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-oxopropanoyl]-2-methoxyphenyl]butanamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-[3-[5-(diethylsulfamoyl)-2-methoxyanilino]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-oxopropanoyl]-2-methoxyphenyl]butanamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-[3-[5-(diethylsulfamoyl)-2-methoxyanilino]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-oxopropanoyl]-2-methoxyphenyl]butanamide is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cc(C(=O)C(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2OC)N2C(=O)C3CCCN3C2=O)ccc1OC.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-[3-[5-(diethylsulfamoyl)-2-methoxyanilino]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-oxopropanoyl]-2-methoxyphenyl]butanamide?
The InChIKey is UWRVPICQLKNRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H63N5O10S/c1-12-36(62-37-23-20-30(46(6,7)13-2)27-32(37)47(8,9)14-3)42(54)48-33-26-29(19-22-38(33)60-10)41(53)40(52-44(56)35-18-17-25-51(35)45(52)57)43(55)49-34-28-31(21-24-39(34)61-11)63(58,59)50(15-4)16-5/h19-24,26-28,35-36,40H,12-18,25H2,1-11H3,(H,48,54)(H,49,55).
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-[3-[5-(diethylsulfamoyl)-2-methoxyanilino]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-oxopropanoyl]-2-methoxyphenyl]butanamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-[3-[5-(diethylsulfamoyl)-2-methoxyanilino]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-oxopropanoyl]-2-methoxyphenyl]butanamide has a molecular weight of 890.11 g/mol, XLogP of 7.52, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-[3-[5-(diethylsulfamoyl)-2-methoxyanilino]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-oxopropanoyl]-2-methoxyphenyl]butanamide is sourced from PubChem (CID 21447917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).