[3-[[4-(butylamino)-4-oxobutanoyl]amino]-5-methoxycyclohexyl] tetradecanoate;ethane;2-methoxy-2-methylpropan-1-ol;tetradecanal

C50H100N2O8 — CID 177226774

IUPAC[3-[[4-(butylamino)-4-oxobutanoyl]amino]-5-methoxycyclohexyl] tetradecanoate;ethane;2-methoxy-2-methylpropan-1-ol;tetradecanal
SMILESCC.CCCCCCCCCCCCCC(=O)OC1CC(NC(=O)CCC(=O)NCCCC)CC(OC)C1.CCCCCCCCCCCCCC=O.COC(C)(C)CO
InChIInChI=1S/C29H54N2O5.C14H28O.C5H12O2.C2H6/c1-4-6-8-9-10-11-12-13-14-15-16-17-29(34)36-26-22-24(21-25(23-26)35-3)31-28(33)19-18-27(32)30-20-7-5-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;1-5(2,4-6)7-3;1-2/h24-26H,4-23H2,1-3H3,(H,30,32)(H,31,33);14H,2-13H2,1H3;6H,4H2,1-3H3;1-2H3
InChIKeyXDPYMVQCYMOLSL-UHFFFAOYSA-N
MW857.36 g/mol
LogP12.30
Rot. Bonds35

About [3-[[4-(butylamino)-4-oxobutanoyl]amino]-5-methoxycyclohexyl] tetradecanoate;ethane;2-methoxy-2-methylpropan-1-ol;tetradecanal

[3-[[4-(butylamino)-4-oxobutanoyl]amino]-5-methoxycyclohexyl] tetradecanoate;ethane;2-methoxy-2-methylpropan-1-ol;tetradecanal (PubChem CID 177226774) has the molecular formula C50H100N2O8 and a molecular weight of 857.36 g/mol. Its IUPAC name is [3-[[4-(butylamino)-4-oxobutanoyl]amino]-5-methoxycyclohexyl] tetradecanoate;ethane;2-methoxy-2-methylpropan-1-ol;tetradecanal.

Molecular Properties

Compound Name[3-[[4-(butylamino)-4-oxobutanoyl]amino]-5-methoxycyclohexyl] tetradecanoate;ethane;2-methoxy-2-methylpropan-1-ol;tetradecanal
PubChem CID177226774
Molecular FormulaC50H100N2O8
Molecular Weight857.36 g/mol
Exact Mass856.75
IUPAC Name[3-[[4-(butylamino)-4-oxobutanoyl]amino]-5-methoxycyclohexyl] tetradecanoate;ethane;2-methoxy-2-methylpropan-1-ol;tetradecanal
SMILESCC.CCCCCCCCCCCCCC(=O)OC1CC(NC(=O)CCC(=O)NCCCC)CC(OC)C1.CCCCCCCCCCCCCC=O.COC(C)(C)CO
InChIInChI=1S/C29H54N2O5.C14H28O.C5H12O2.C2H6/c1-4-6-8-9-10-11-12-13-14-15-16-17-29(34)36-26-22-24(21-25(23-26)35-3)31-28(33)19-18-27(32)30-20-7-5-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;1-5(2,4-6)7-3;1-2/h24-26H,4-23H2,1-3H3,(H,30,32)(H,31,33);14H,2-13H2,1H3;6H,4H2,1-3H3;1-2H3
InChIKeyXDPYMVQCYMOLSL-UHFFFAOYSA-N
XLogP12.30
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.36
LogP ≤ 512.30
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'}

Analyze [3-[[4-(butylamino)-4-oxobutanoyl]amino]-5-methoxycyclohexyl] tetradecanoate;ethane;2-methoxy-2-methylpropan-1-ol;tetradecanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methanol;[2-methoxy-4-[[4-[[3-methyl-3-(2-methylpropoxy)butyl]amino]-4-oxobutanoyl]amino]cyclopentyl] tetradecanoate;tetradecanal
CID 177137626
[4-[[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclohexyl] octadecanoate
CID 178033504
4-[[3,4-di(tetradecanoyloxy)cyclopentyl]amino]-4-oxobutanoic acid
CID 170968626
14-oxo-N-pentadecyltetradecanamide
CID 90756507
6-oxo-N-pentylhexanamide
CID 90124095
[4-[[4-[3-(4-methoxybutoxy)butylamino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclopentyl] octadecanoate
CID 174197243
(4-oxobutanoylamino) 8-(octanoylamino)octanoate
CID 123384536
N-cyclopropyl-N'-pentylpentadec-5-enediamide
CID 123554011
methyl 4-(tridecanoylamino)butanoate
CID 101398455
methyl 5-(octadecanoylamino)pentanoate
CID 155660844
methyl 6-(nonanoylamino)hexanoate
CID 43423430
methyl 10-(octadecanoylamino)decanoate
CID 54073329

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(butylamino)-4-oxobutanoyl]amino]-5-methoxycyclohexyl] tetradecanoate;ethane;2-methoxy-2-methylpropan-1-ol;tetradecanal?
The IUPAC name of [3-[[4-(butylamino)-4-oxobutanoyl]amino]-5-methoxycyclohexyl] tetradecanoate;ethane;2-methoxy-2-methylpropan-1-ol;tetradecanal (CID 177226774) is [3-[[4-(butylamino)-4-oxobutanoyl]amino]-5-methoxycyclohexyl] tetradecanoate;ethane;2-methoxy-2-methylpropan-1-ol;tetradecanal.
What is the SMILES notation for [3-[[4-(butylamino)-4-oxobutanoyl]amino]-5-methoxycyclohexyl] tetradecanoate;ethane;2-methoxy-2-methylpropan-1-ol;tetradecanal?
The canonical SMILES for [3-[[4-(butylamino)-4-oxobutanoyl]amino]-5-methoxycyclohexyl] tetradecanoate;ethane;2-methoxy-2-methylpropan-1-ol;tetradecanal is CC.CCCCCCCCCCCCCC(=O)OC1CC(NC(=O)CCC(=O)NCCCC)CC(OC)C1.CCCCCCCCCCCCCC=O.COC(C)(C)CO.
What is the InChIKey of [3-[[4-(butylamino)-4-oxobutanoyl]amino]-5-methoxycyclohexyl] tetradecanoate;ethane;2-methoxy-2-methylpropan-1-ol;tetradecanal?
The InChIKey is XDPYMVQCYMOLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N2O5.C14H28O.C5H12O2.C2H6/c1-4-6-8-9-10-11-12-13-14-15-16-17-29(34)36-26-22-24(21-25(23-26)35-3)31-28(33)19-18-27(32)30-20-7-5-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;1-5(2,4-6)7-3;1-2/h24-26H,4-23H2,1-3H3,(H,30,32)(H,31,33);14H,2-13H2,1H3;6H,4H2,1-3H3;1-2H3.
What are the key properties of [3-[[4-(butylamino)-4-oxobutanoyl]amino]-5-methoxycyclohexyl] tetradecanoate;ethane;2-methoxy-2-methylpropan-1-ol;tetradecanal?
[3-[[4-(butylamino)-4-oxobutanoyl]amino]-5-methoxycyclohexyl] tetradecanoate;ethane;2-methoxy-2-methylpropan-1-ol;tetradecanal has a molecular weight of 857.36 g/mol, XLogP of 12.30, 35 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(butylamino)-4-oxobutanoyl]amino]-5-methoxycyclohexyl] tetradecanoate;ethane;2-methoxy-2-methylpropan-1-ol;tetradecanal is sourced from PubChem (CID 177226774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).