4-butyl-N-[2-methyl-4-[3-methyl-6-[[6-methyl-1-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxododecan-2-yl]amino]-6-oxohexan-3-yl]oxybutan-2-yl]decanamide

C48H93N3O6 — CID 139307276

IUPAC4-butyl-N-[2-methyl-4-[3-methyl-6-[[6-methyl-1-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxododecan-2-yl]amino]-6-oxohexan-3-yl]oxybutan-2-yl]decanamide
SMILESCCCCCCC(CCCC)CCC(=O)NC(C)(C)CCOC(C)(CC)CCC(=O)NC(CCC(=O)C(C)CCCCCC)C(=O)NC(C)(C)CCOC(C)(C)C
InChIInChI=1S/C48H93N3O6/c1-14-18-21-23-25-38(5)41(52)30-29-40(44(55)51-47(11,12)34-36-56-45(6,7)8)49-42(53)32-33-48(13,17-4)57-37-35-46(9,10)50-43(54)31-28-39(26-20-16-3)27-24-22-19-15-2/h38-40H,14-37H2,1-13H3,(H,49,53)(H,50,54)(H,51,55)
InChIKeyFGGJMTAGEFUTGI-UHFFFAOYSA-N
MW808.29 g/mol
LogP11.33
Rot. Bonds35

About 4-butyl-N-[2-methyl-4-[3-methyl-6-[[6-methyl-1-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxododecan-2-yl]amino]-6-oxohexan-3-yl]oxybutan-2-yl]decanamide

4-butyl-N-[2-methyl-4-[3-methyl-6-[[6-methyl-1-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxododecan-2-yl]amino]-6-oxohexan-3-yl]oxybutan-2-yl]decanamide (PubChem CID 139307276) has the molecular formula C48H93N3O6 and a molecular weight of 808.29 g/mol. Its IUPAC name is 4-butyl-N-[2-methyl-4-[3-methyl-6-[[6-methyl-1-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxododecan-2-yl]amino]-6-oxohexan-3-yl]oxybutan-2-yl]decanamide.

Molecular Properties

Compound Name4-butyl-N-[2-methyl-4-[3-methyl-6-[[6-methyl-1-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxododecan-2-yl]amino]-6-oxohexan-3-yl]oxybutan-2-yl]decanamide
PubChem CID139307276
Molecular FormulaC48H93N3O6
Molecular Weight808.29 g/mol
Exact Mass807.71
IUPAC Name4-butyl-N-[2-methyl-4-[3-methyl-6-[[6-methyl-1-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxododecan-2-yl]amino]-6-oxohexan-3-yl]oxybutan-2-yl]decanamide
SMILESCCCCCCC(CCCC)CCC(=O)NC(C)(C)CCOC(C)(CC)CCC(=O)NC(CCC(=O)C(C)CCCCCC)C(=O)NC(C)(C)CCOC(C)(C)C
InChIInChI=1S/C48H93N3O6/c1-14-18-21-23-25-38(5)41(52)30-29-40(44(55)51-47(11,12)34-36-56-45(6,7)8)49-42(53)32-33-48(13,17-4)57-37-35-46(9,10)50-43(54)31-28-39(26-20-16-3)27-24-22-19-15-2/h38-40H,14-37H2,1-13H3,(H,49,53)(H,50,54)(H,51,55)
InChIKeyFGGJMTAGEFUTGI-UHFFFAOYSA-N
XLogP11.33
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.29
LogP ≤ 511.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-butyl-N-[2-methyl-4-[3-methyl-6-[[6-methyl-1-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxododecan-2-yl]amino]-6-oxohexan-3-yl]oxybutan-2-yl]decanamide with MolForge

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Related Compounds

N-[5-[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]-6-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-6-oxohexyl]-2,6-bis(3-sulfanylpropanoylamino)hexanamide
CID 146587727
[2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] N-[2,4-dimethyl-4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxypentan-2-yl]carbamate
CID 123156732
2-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
CID 141377961
1-[6-(3-methoxy-3-methylbutoxy)-2,4,4,6-tetramethyloctan-2-yl]-3-pentacosan-13-ylurea
CID 123791560
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
6-[[(2S)-2-[4-(2-butyloctanoyloxy)butanoylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexyl 2-butyloctanoate
CID 178056670
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
N-[2-methyl-4-(2-methyl-5-propylnonan-2-yl)oxybutan-2-yl]acetamide
CID 139395323
N-[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-6-methyl-1,5-dioxoheptan-2-yl]octadecanamide
CID 177289167
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
N-[1-(2-aminoethylamino)-1-oxohexan-2-yl]-2-(octanoylamino)octanamide
CID 90159636

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[2-methyl-4-[3-methyl-6-[[6-methyl-1-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxododecan-2-yl]amino]-6-oxohexan-3-yl]oxybutan-2-yl]decanamide?
The IUPAC name of 4-butyl-N-[2-methyl-4-[3-methyl-6-[[6-methyl-1-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxododecan-2-yl]amino]-6-oxohexan-3-yl]oxybutan-2-yl]decanamide (CID 139307276) is 4-butyl-N-[2-methyl-4-[3-methyl-6-[[6-methyl-1-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxododecan-2-yl]amino]-6-oxohexan-3-yl]oxybutan-2-yl]decanamide.
What is the SMILES notation for 4-butyl-N-[2-methyl-4-[3-methyl-6-[[6-methyl-1-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxododecan-2-yl]amino]-6-oxohexan-3-yl]oxybutan-2-yl]decanamide?
The canonical SMILES for 4-butyl-N-[2-methyl-4-[3-methyl-6-[[6-methyl-1-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxododecan-2-yl]amino]-6-oxohexan-3-yl]oxybutan-2-yl]decanamide is CCCCCCC(CCCC)CCC(=O)NC(C)(C)CCOC(C)(CC)CCC(=O)NC(CCC(=O)C(C)CCCCCC)C(=O)NC(C)(C)CCOC(C)(C)C.
What is the InChIKey of 4-butyl-N-[2-methyl-4-[3-methyl-6-[[6-methyl-1-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxododecan-2-yl]amino]-6-oxohexan-3-yl]oxybutan-2-yl]decanamide?
The InChIKey is FGGJMTAGEFUTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H93N3O6/c1-14-18-21-23-25-38(5)41(52)30-29-40(44(55)51-47(11,12)34-36-56-45(6,7)8)49-42(53)32-33-48(13,17-4)57-37-35-46(9,10)50-43(54)31-28-39(26-20-16-3)27-24-22-19-15-2/h38-40H,14-37H2,1-13H3,(H,49,53)(H,50,54)(H,51,55).
What are the key properties of 4-butyl-N-[2-methyl-4-[3-methyl-6-[[6-methyl-1-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxododecan-2-yl]amino]-6-oxohexan-3-yl]oxybutan-2-yl]decanamide?
4-butyl-N-[2-methyl-4-[3-methyl-6-[[6-methyl-1-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxododecan-2-yl]amino]-6-oxohexan-3-yl]oxybutan-2-yl]decanamide has a molecular weight of 808.29 g/mol, XLogP of 11.33, 35 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[2-methyl-4-[3-methyl-6-[[6-methyl-1-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxododecan-2-yl]amino]-6-oxohexan-3-yl]oxybutan-2-yl]decanamide is sourced from PubChem (CID 139307276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).