N-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-[[4-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-5-chloro-2,2-dimethyl-3-oxononadecan-8-yl]sulfonylamino]-N-phenylacetamide

C89H118Cl2N8O15S — CID 88785861

IUPACN-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-[[4-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-5-chloro-2,2-dimethyl-3-oxononadecan-8-yl]sulfonylamino]-N-phenylacetamide
SMILESCCCCCCCCCCCC(CCC(Cl)C(C(=O)C(C)(C)C)N1C(=O)C(OCC)N(Cc2ccccc2)C1=O)S(=O)(=O)NCC(=O)Nc1ccccc1.CCOC1(NC(=O)C(CC)Oc2ccc(C(C)(C)CC)cc2C(C)(C)CC)C(=O)N(C(Cl)(C(=O)Nc2ccccc2)C(=O)c2ccc(OC)cc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C48H57ClN4O8.C41H61ClN4O7S/c1-10-38(61-39-29-26-34(45(5,6)11-2)30-37(39)46(7,8)12-3)41(55)51-48(60-13-4)43(57)53(44(58)52(48)31-32-20-16-14-17-21-32)47(49,42(56)50-35-22-18-15-19-23-35)40(54)33-24-27-36(59-9)28-25-33;1-6-8-9-10-11-12-13-14-21-26-33(54(51,52)43-29-35(47)44-32-24-19-16-20-25-32)27-28-34(42)36(37(48)41(3,4)5)46-38(49)39(53-7-2)45(40(46)50)30-31-22-17-15-18-23-31/h14-30,38H,10-13,31H2,1-9H3,(H,50,56)(H,51,55);15-20,22-25,33-34,36,39,43H,6-14,21,26-30H2,1-5H3,(H,44,47)
InChIKeyPJWYUGOLLNTENY-UHFFFAOYSA-N
MW1642.94 g/mol
LogP16.99
Rot. Bonds44

About N-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-[[4-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-5-chloro-2,2-dimethyl-3-oxononadecan-8-yl]sulfonylamino]-N-phenylacetamide

N-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-[[4-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-5-chloro-2,2-dimethyl-3-oxononadecan-8-yl]sulfonylamino]-N-phenylacetamide (PubChem CID 88785861) has the molecular formula C89H118Cl2N8O15S and a molecular weight of 1642.94 g/mol. Its IUPAC name is N-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-[[4-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-5-chloro-2,2-dimethyl-3-oxononadecan-8-yl]sulfonylamino]-N-phenylacetamide.

Molecular Properties

Compound NameN-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-[[4-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-5-chloro-2,2-dimethyl-3-oxononadecan-8-yl]sulfonylamino]-N-phenylacetamide
PubChem CID88785861
Molecular FormulaC89H118Cl2N8O15S
Molecular Weight1642.94 g/mol
Exact Mass1640.78
IUPAC NameN-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-[[4-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-5-chloro-2,2-dimethyl-3-oxononadecan-8-yl]sulfonylamino]-N-phenylacetamide
SMILESCCCCCCCCCCCC(CCC(Cl)C(C(=O)C(C)(C)C)N1C(=O)C(OCC)N(Cc2ccccc2)C1=O)S(=O)(=O)NCC(=O)Nc1ccccc1.CCOC1(NC(=O)C(CC)Oc2ccc(C(C)(C)CC)cc2C(C)(C)CC)C(=O)N(C(Cl)(C(=O)Nc2ccccc2)C(=O)c2ccc(OC)cc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C48H57ClN4O8.C41H61ClN4O7S/c1-10-38(61-39-29-26-34(45(5,6)11-2)30-37(39)46(7,8)12-3)41(55)51-48(60-13-4)43(57)53(44(58)52(48)31-32-20-16-14-17-21-32)47(49,42(56)50-35-22-18-15-19-23-35)40(54)33-24-27-36(59-9)28-25-33;1-6-8-9-10-11-12-13-14-21-26-33(54(51,52)43-29-35(47)44-32-24-19-16-20-25-32)27-28-34(42)36(37(48)41(3,4)5)46-38(49)39(53-7-2)45(40(46)50)30-31-22-17-15-18-23-31/h14-30,38H,10-13,31H2,1-9H3,(H,50,56)(H,51,55);15-20,22-25,33-34,36,39,43H,6-14,21,26-30H2,1-5H3,(H,44,47)
InChIKeyPJWYUGOLLNTENY-UHFFFAOYSA-N
XLogP16.99
TPSA285.77 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds44
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001642.94
LogP ≤ 516.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze N-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-[[4-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-5-chloro-2,2-dimethyl-3-oxononadecan-8-yl]sulfonylamino]-N-phenylacetamide with MolForge

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Related Compounds

N-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-methoxy-2,5-dioxoimidazolidin-4-yl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 21435728
[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-chloro-1-(4-methoxyphenyl)-1-oxotridecan-6-yl] 3-anilino-3-oxopropanoate
CID 44828542
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
N-[3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-3-(1-ethylcyclopropyl)-3-oxopropanoyl]amino]-4-chlorophenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 21338062
2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide
CID 22085941
N-[3-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(1-ethylcyclopropyl)-3-oxopropanoyl]amino]-4-chlorophenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;N-(2-chloro-5-methylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N'-methyl-N'-phenylpropanediamide
CID 91536515
N-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-[5-(2-methylphenyl)tetrazol-2-yl]-3-oxopentanamide
CID 88809239
N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxyphenyl]octadecanamide;N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxobutanamide
CID 91020069
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]phenyl]butanamide
CID 21447911
2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-[2-chloro-5-[1-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]propoxymethylamino]phenyl]-4,4-dimethyl-3-oxopentanamide
CID 20722333
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-tert-butyl-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide
CID 54130787
N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-(3-methyl-2,5-dioxo-4-phenylmethoxyimidazolidin-1-yl)-3-oxopentanamide
CID 21435727

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-[[4-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-5-chloro-2,2-dimethyl-3-oxononadecan-8-yl]sulfonylamino]-N-phenylacetamide?
The IUPAC name of N-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-[[4-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-5-chloro-2,2-dimethyl-3-oxononadecan-8-yl]sulfonylamino]-N-phenylacetamide (CID 88785861) is N-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-[[4-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-5-chloro-2,2-dimethyl-3-oxononadecan-8-yl]sulfonylamino]-N-phenylacetamide.
What is the SMILES notation for N-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-[[4-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-5-chloro-2,2-dimethyl-3-oxononadecan-8-yl]sulfonylamino]-N-phenylacetamide?
The canonical SMILES for N-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-[[4-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-5-chloro-2,2-dimethyl-3-oxononadecan-8-yl]sulfonylamino]-N-phenylacetamide is CCCCCCCCCCCC(CCC(Cl)C(C(=O)C(C)(C)C)N1C(=O)C(OCC)N(Cc2ccccc2)C1=O)S(=O)(=O)NCC(=O)Nc1ccccc1.CCOC1(NC(=O)C(CC)Oc2ccc(C(C)(C)CC)cc2C(C)(C)CC)C(=O)N(C(Cl)(C(=O)Nc2ccccc2)C(=O)c2ccc(OC)cc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of N-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-[[4-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-5-chloro-2,2-dimethyl-3-oxononadecan-8-yl]sulfonylamino]-N-phenylacetamide?
The InChIKey is PJWYUGOLLNTENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57ClN4O8.C41H61ClN4O7S/c1-10-38(61-39-29-26-34(45(5,6)11-2)30-37(39)46(7,8)12-3)41(55)51-48(60-13-4)43(57)53(44(58)52(48)31-32-20-16-14-17-21-32)47(49,42(56)50-35-22-18-15-19-23-35)40(54)33-24-27-36(59-9)28-25-33;1-6-8-9-10-11-12-13-14-21-26-33(54(51,52)43-29-35(47)44-32-24-19-16-20-25-32)27-28-34(42)36(37(48)41(3,4)5)46-38(49)39(53-7-2)45(40(46)50)30-31-22-17-15-18-23-31/h14-30,38H,10-13,31H2,1-9H3,(H,50,56)(H,51,55);15-20,22-25,33-34,36,39,43H,6-14,21,26-30H2,1-5H3,(H,44,47).
What are the key properties of N-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-[[4-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-5-chloro-2,2-dimethyl-3-oxononadecan-8-yl]sulfonylamino]-N-phenylacetamide?
N-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-[[4-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-5-chloro-2,2-dimethyl-3-oxononadecan-8-yl]sulfonylamino]-N-phenylacetamide has a molecular weight of 1642.94 g/mol, XLogP of 16.99, 44 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-[[4-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-5-chloro-2,2-dimethyl-3-oxononadecan-8-yl]sulfonylamino]-N-phenylacetamide is sourced from PubChem (CID 88785861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).