methanol;[2-methoxy-4-[[4-[[3-methyl-3-(2-methylpropoxy)butyl]amino]-4-oxobutanoyl]amino]cyclopentyl] tetradecanoate;tetradecanal

C48H94N2O8 — CID 177137626

IUPACmethanol;[2-methoxy-4-[[4-[[3-methyl-3-(2-methylpropoxy)butyl]amino]-4-oxobutanoyl]amino]cyclopentyl] tetradecanoate;tetradecanal
SMILESCCCCCCCCCCCCCC(=O)OC1CC(NC(=O)CCC(=O)NCCC(C)(C)OCC(C)C)CC1OC.CCCCCCCCCCCCCC=O.CO
InChIInChI=1S/C33H62N2O6.C14H28O.CH4O/c1-7-8-9-10-11-12-13-14-15-16-17-18-32(38)41-29-24-27(23-28(29)39-6)35-31(37)20-19-30(36)34-22-21-33(4,5)40-25-26(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;1-2/h26-29H,7-25H2,1-6H3,(H,34,36)(H,35,37);14H,2-13H2,1H3;2H,1H3
InChIKeyLBOJLDTVRGOSGP-UHFFFAOYSA-N
MW827.29 g/mol
LogP11.13
Rot. Bonds36

About methanol;[2-methoxy-4-[[4-[[3-methyl-3-(2-methylpropoxy)butyl]amino]-4-oxobutanoyl]amino]cyclopentyl] tetradecanoate;tetradecanal

methanol;[2-methoxy-4-[[4-[[3-methyl-3-(2-methylpropoxy)butyl]amino]-4-oxobutanoyl]amino]cyclopentyl] tetradecanoate;tetradecanal (PubChem CID 177137626) has the molecular formula C48H94N2O8 and a molecular weight of 827.29 g/mol. Its IUPAC name is methanol;[2-methoxy-4-[[4-[[3-methyl-3-(2-methylpropoxy)butyl]amino]-4-oxobutanoyl]amino]cyclopentyl] tetradecanoate;tetradecanal.

Molecular Properties

Compound Namemethanol;[2-methoxy-4-[[4-[[3-methyl-3-(2-methylpropoxy)butyl]amino]-4-oxobutanoyl]amino]cyclopentyl] tetradecanoate;tetradecanal
PubChem CID177137626
Molecular FormulaC48H94N2O8
Molecular Weight827.29 g/mol
Exact Mass826.70
IUPAC Namemethanol;[2-methoxy-4-[[4-[[3-methyl-3-(2-methylpropoxy)butyl]amino]-4-oxobutanoyl]amino]cyclopentyl] tetradecanoate;tetradecanal
SMILESCCCCCCCCCCCCCC(=O)OC1CC(NC(=O)CCC(=O)NCCC(C)(C)OCC(C)C)CC1OC.CCCCCCCCCCCCCC=O.CO
InChIInChI=1S/C33H62N2O6.C14H28O.CH4O/c1-7-8-9-10-11-12-13-14-15-16-17-18-32(38)41-29-24-27(23-28(29)39-6)35-31(37)20-19-30(36)34-22-21-33(4,5)40-25-26(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;1-2/h26-29H,7-25H2,1-6H3,(H,34,36)(H,35,37);14H,2-13H2,1H3;2H,1H3
InChIKeyLBOJLDTVRGOSGP-UHFFFAOYSA-N
XLogP11.13
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.29
LogP ≤ 511.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-[[4-(butylamino)-4-oxobutanoyl]amino]-5-methoxycyclohexyl] tetradecanoate;ethane;2-methoxy-2-methylpropan-1-ol;tetradecanal
CID 177226774
[4-[[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclohexyl] octadecanoate
CID 178033504
[4-[[4-[3-(4-methoxybutoxy)butylamino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclopentyl] octadecanoate
CID 174197243
4-[[3,4-di(tetradecanoyloxy)cyclopentyl]amino]-4-oxobutanoic acid
CID 170968626
ethane;[2-methyl-2-(2-methylpropoxy)propyl] 2-(octadecanoylamino)acetate
CID 162764315
14-oxo-N-pentadecyltetradecanamide
CID 90756507
6-oxo-N-pentylhexanamide
CID 90124095
methyl octadecanoate;(1-octadecanoylpyrrolidin-3-yl) 4-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]amino]-4-oxobutanoate
CID 170968627
N-(3-oxopropyl)octanamide
CID 163482929
N-cyclopropyl-N'-pentylpentadec-5-enediamide
CID 123554011
(Z)-N-(3-methylbutyl)docos-13-enamide
CID 170129980
2-methylpropyl 4-(pentanoylamino)butanoate
CID 58096464

Frequently Asked Questions

What is the IUPAC name of methanol;[2-methoxy-4-[[4-[[3-methyl-3-(2-methylpropoxy)butyl]amino]-4-oxobutanoyl]amino]cyclopentyl] tetradecanoate;tetradecanal?
The IUPAC name of methanol;[2-methoxy-4-[[4-[[3-methyl-3-(2-methylpropoxy)butyl]amino]-4-oxobutanoyl]amino]cyclopentyl] tetradecanoate;tetradecanal (CID 177137626) is methanol;[2-methoxy-4-[[4-[[3-methyl-3-(2-methylpropoxy)butyl]amino]-4-oxobutanoyl]amino]cyclopentyl] tetradecanoate;tetradecanal.
What is the SMILES notation for methanol;[2-methoxy-4-[[4-[[3-methyl-3-(2-methylpropoxy)butyl]amino]-4-oxobutanoyl]amino]cyclopentyl] tetradecanoate;tetradecanal?
The canonical SMILES for methanol;[2-methoxy-4-[[4-[[3-methyl-3-(2-methylpropoxy)butyl]amino]-4-oxobutanoyl]amino]cyclopentyl] tetradecanoate;tetradecanal is CCCCCCCCCCCCCC(=O)OC1CC(NC(=O)CCC(=O)NCCC(C)(C)OCC(C)C)CC1OC.CCCCCCCCCCCCCC=O.CO.
What is the InChIKey of methanol;[2-methoxy-4-[[4-[[3-methyl-3-(2-methylpropoxy)butyl]amino]-4-oxobutanoyl]amino]cyclopentyl] tetradecanoate;tetradecanal?
The InChIKey is LBOJLDTVRGOSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62N2O6.C14H28O.CH4O/c1-7-8-9-10-11-12-13-14-15-16-17-18-32(38)41-29-24-27(23-28(29)39-6)35-31(37)20-19-30(36)34-22-21-33(4,5)40-25-26(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;1-2/h26-29H,7-25H2,1-6H3,(H,34,36)(H,35,37);14H,2-13H2,1H3;2H,1H3.
What are the key properties of methanol;[2-methoxy-4-[[4-[[3-methyl-3-(2-methylpropoxy)butyl]amino]-4-oxobutanoyl]amino]cyclopentyl] tetradecanoate;tetradecanal?
methanol;[2-methoxy-4-[[4-[[3-methyl-3-(2-methylpropoxy)butyl]amino]-4-oxobutanoyl]amino]cyclopentyl] tetradecanoate;tetradecanal has a molecular weight of 827.29 g/mol, XLogP of 11.13, 36 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;[2-methoxy-4-[[4-[[3-methyl-3-(2-methylpropoxy)butyl]amino]-4-oxobutanoyl]amino]cyclopentyl] tetradecanoate;tetradecanal is sourced from PubChem (CID 177137626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).