N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide

C26H42N4O4 — CID 178093759

IUPACN-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide
SMILESCCc1ccc(NC(=O)CNC(=O)C(NC(=O)CCCC(=O)N(C)CCC(C)C)C(C)C)cc1
InChIInChI=1S/C26H42N4O4/c1-7-20-11-13-21(14-12-20)28-23(32)17-27-26(34)25(19(4)5)29-22(31)9-8-10-24(33)30(6)16-15-18(2)3/h11-14,18-19,25H,7-10,15-17H2,1-6H3,(H,27,34)(H,28,32)(H,29,31)
InChIKeyLDBXICDTSFEOCL-UHFFFAOYSA-N
MW474.65 g/mol
LogP3.12
Rot. Bonds14

About N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide

N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide (PubChem CID 178093759) has the molecular formula C26H42N4O4 and a molecular weight of 474.65 g/mol. Its IUPAC name is N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide.

Molecular Properties

Compound NameN-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide
PubChem CID178093759
Molecular FormulaC26H42N4O4
Molecular Weight474.65 g/mol
Exact Mass474.32
IUPAC NameN-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide
SMILESCCc1ccc(NC(=O)CNC(=O)C(NC(=O)CCCC(=O)N(C)CCC(C)C)C(C)C)cc1
InChIInChI=1S/C26H42N4O4/c1-7-20-11-13-21(14-12-20)28-23(32)17-27-26(34)25(19(4)5)29-22(31)9-8-10-24(33)30(6)16-15-18(2)3/h11-14,18-19,25H,7-10,15-17H2,1-6H3,(H,27,34)(H,28,32)(H,29,31)
InChIKeyLDBXICDTSFEOCL-UHFFFAOYSA-N
XLogP3.12
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide;4-hydroxy-2,2-dimethyl-N-[3-(4-methyl-3-propan-2-yl-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl)-3-oxopropyl]butanamide;propylurea
CID 178093757
[4-[[2-[[2-[6-[butanoyl(formyl)amino]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl formate
CID 178169109
[4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(4-ethylphenyl)carbamate
CID 144752527
ethane;1-methoxy-3-methylbutane;[4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate;propylurea
CID 144981494
[4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate
CID 139542635
[4-[[2-[[3-methyl-2-[3-[2-[2-[[2-(5-methylhexanoylamino)acetyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-oxopropyl)carbamate
CID 170406539
[4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-[3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]carbamate
CID 138527297
CID 177226802
CID 177226802
[4-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl formate
CID 171804617
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide
CID 167299308
N-[2-[[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methylpentanamide;molecular hydrogen;propane
CID 155714678
N-[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
CID 142383780

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide?
The IUPAC name of N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide (CID 178093759) is N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide.
What is the SMILES notation for N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide?
The canonical SMILES for N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide is CCc1ccc(NC(=O)CNC(=O)C(NC(=O)CCCC(=O)N(C)CCC(C)C)C(C)C)cc1.
What is the InChIKey of N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide?
The InChIKey is LDBXICDTSFEOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O4/c1-7-20-11-13-21(14-12-20)28-23(32)17-27-26(34)25(19(4)5)29-22(31)9-8-10-24(33)30(6)16-15-18(2)3/h11-14,18-19,25H,7-10,15-17H2,1-6H3,(H,27,34)(H,28,32)(H,29,31).
What are the key properties of N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide?
N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide has a molecular weight of 474.65 g/mol, XLogP of 3.12, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide is sourced from PubChem (CID 178093759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).