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

C77H108ClN7O13 — CID 91020069

IUPACN-[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
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c(NC(=O)C(C(C)=O)N2C(=O)OC(C)(C)C2=O)c1.CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(OC)c(NC(=O)C(C(=O)C(C)(C)C)N2C(=O)CN(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C42H62N4O6.C35H46ClN3O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-36(47)43-33-27-28-35(52-5)34(29-33)44-40(50)38(39(49)42(2,3)4)46-37(48)31-45(41(46)51)30-32-24-21-20-22-25-32;1-11-26(45-27-17-14-21(33(5,6)12-2)18-23(27)34(7,8)13-3)29(41)37-22-15-16-24(36)25(19-22)38-30(42)28(20(4)40)39-31(43)35(9,10)46-32(39)44/h20-22,24-25,27-29,38H,6-19,23,26,30-31H2,1-5H3,(H,43,47)(H,44,50);14-19,26,28H,11-13H2,1-10H3,(H,37,41)(H,38,42)
InChIKeyJSSZCWIKVIHOLZ-UHFFFAOYSA-N
MW1375.20 g/mol
LogP16.45
Rot. Bonds37

About 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

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 (PubChem CID 91020069) has the molecular formula C77H108ClN7O13 and a molecular weight of 1375.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID91020069
Molecular FormulaC77H108ClN7O13
Molecular Weight1375.20 g/mol
Exact Mass1373.77
IUPAC NameN-[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
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c(NC(=O)C(C(C)=O)N2C(=O)OC(C)(C)C2=O)c1.CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(OC)c(NC(=O)C(C(=O)C(C)(C)C)N2C(=O)CN(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C42H62N4O6.C35H46ClN3O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-36(47)43-33-27-28-35(52-5)34(29-33)44-40(50)38(39(49)42(2,3)4)46-37(48)31-45(41(46)51)30-32-24-21-20-22-25-32;1-11-26(45-27-17-14-21(33(5,6)12-2)18-23(27)34(7,8)13-3)29(41)37-22-15-16-24(36)25(19-22)38-30(42)28(20(4)40)39-31(43)35(9,10)46-32(39)44/h20-22,24-25,27-29,38H,6-19,23,26,30-31H2,1-5H3,(H,43,47)(H,44,50);14-19,26,28H,11-13H2,1-10H3,(H,37,41)(H,38,42)
InChIKeyJSSZCWIKVIHOLZ-UHFFFAOYSA-N
XLogP16.45
TPSA256.23 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds37
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001375.20
LogP ≤ 516.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxyphenyl]hexadecanamide
CID 100954934
N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide
CID 15065657
N-(5-acetyl-2-chlorophenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide;N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxo-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]pentanamide
CID 91176723
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
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-[[3-(1,2-benzoxazol-3-yl)-2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]-4-methoxyphenyl]octadecanamide
CID 20821057
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
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-2,5-dioxoimidazolidin-1-yl)-3-oxo-3-(2-oxochromen-4-yl)propanoyl]amino]-4-chlorophenyl]octadecanamide
CID 20821043
2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-octadecoxyphenyl)-4,4-dimethyl-3-oxopentanamide
CID 102021840
N-[2-chloro-5-[2-(2,4-dipentylphenoxy)butanoylamino]phenyl]-2-(2,4-dioxo-5,5-dipropyl-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide
CID 101318490

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c(NC(=O)C(C(C)=O)N2C(=O)OC(C)(C)C2=O)c1.CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(OC)c(NC(=O)C(C(=O)C(C)(C)C)N2C(=O)CN(Cc3ccccc3)C2=O)c1.
What is the InChIKey of 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?
The InChIKey is JSSZCWIKVIHOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62N4O6.C35H46ClN3O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-36(47)43-33-27-28-35(52-5)34(29-33)44-40(50)38(39(49)42(2,3)4)46-37(48)31-45(41(46)51)30-32-24-21-20-22-25-32;1-11-26(45-27-17-14-21(33(5,6)12-2)18-23(27)34(7,8)13-3)29(41)37-22-15-16-24(36)25(19-22)38-30(42)28(20(4)40)39-31(43)35(9,10)46-32(39)44/h20-22,24-25,27-29,38H,6-19,23,26,30-31H2,1-5H3,(H,43,47)(H,44,50);14-19,26,28H,11-13H2,1-10H3,(H,37,41)(H,38,42).
What are the key properties of 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?
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 has a molecular weight of 1375.20 g/mol, XLogP of 16.45, 37 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91020069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).