formaldehyde;methanol;18-[[4-[4-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylcarbamoylamino]butylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

C38H74N4O10 — CID 177199297

IUPACformaldehyde;methanol;18-[[4-[4-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylcarbamoylamino]butylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
SMILESC=O.CC(C)C(=O)COCCOCCNC(=O)NCCCCNC(=O)CCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O.CO
InChIInChI=1S/C36H68N4O8.CH4O.CH2O/c1-31(2)32(41)30-48-29-28-47-27-26-40-36(46)39-24-18-17-23-37-34(43)21-19-25-38-33(42)20-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-35(44)45;2*1-2/h31H,3-30H2,1-2H3,(H,37,43)(H,38,42)(H,44,45)(H2,39,40,46);2H,1H3;1H2
InChIKeyYUQGBXCOFPPCEP-UHFFFAOYSA-N
MW747.03 g/mol
LogP5.09
Rot. Bonds35

About formaldehyde;methanol;18-[[4-[4-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylcarbamoylamino]butylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

formaldehyde;methanol;18-[[4-[4-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylcarbamoylamino]butylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 177199297) has the molecular formula C38H74N4O10 and a molecular weight of 747.03 g/mol. Its IUPAC name is formaldehyde;methanol;18-[[4-[4-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylcarbamoylamino]butylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Nameformaldehyde;methanol;18-[[4-[4-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylcarbamoylamino]butylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
PubChem CID177199297
Molecular FormulaC38H74N4O10
Molecular Weight747.03 g/mol
Exact Mass746.54
IUPAC Nameformaldehyde;methanol;18-[[4-[4-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylcarbamoylamino]butylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
SMILESC=O.CC(C)C(=O)COCCOCCNC(=O)NCCCCNC(=O)CCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O.CO
InChIInChI=1S/C36H68N4O8.CH4O.CH2O/c1-31(2)32(41)30-48-29-28-47-27-26-40-36(46)39-24-18-17-23-37-34(43)21-19-25-38-33(42)20-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-35(44)45;2*1-2/h31H,3-30H2,1-2H3,(H,37,43)(H,38,42)(H,44,45)(H2,39,40,46);2H,1H3;1H2
InChIKeyYUQGBXCOFPPCEP-UHFFFAOYSA-N
XLogP5.09
TPSA209.46 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds35
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.03
LogP ≤ 55.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 134266684
N-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethyl]-9-propan-2-yloxynonanamide
CID 155739597
4-(methylamino)-N-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]butanamide
CID 137432077
18-oxo-18-[[4-oxo-4-[[4-oxo-4-[[4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]butyl]amino]butyl]amino]octadecanoic acid
CID 139387525
N-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]-6-oxo-9-(propan-2-ylamino)nonanamide
CID 170116965
18-[[(2S)-3-amino-1-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid
CID 139321130
14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-(3-methyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 163773689
5-[2-[2-[2-[2-[2-[2-(5-hydroxypentylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 155280004
11-[[2-[2-[2-(6-carboxyhexanoylamino)ethoxy]ethoxy]acetyl]amino]undecanoic acid;(Z)-prop-1-en-1-amine
CID 170598132
20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
CID 167312677
16-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
CID 167312728
5-methyl-N-[2-(3-methyl-2-oxobutoxy)ethyl]hexanamide
CID 170583801

Frequently Asked Questions

What is the IUPAC name of formaldehyde;methanol;18-[[4-[4-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylcarbamoylamino]butylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The IUPAC name of formaldehyde;methanol;18-[[4-[4-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylcarbamoylamino]butylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 177199297) is formaldehyde;methanol;18-[[4-[4-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylcarbamoylamino]butylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for formaldehyde;methanol;18-[[4-[4-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylcarbamoylamino]butylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for formaldehyde;methanol;18-[[4-[4-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylcarbamoylamino]butylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is C=O.CC(C)C(=O)COCCOCCNC(=O)NCCCCNC(=O)CCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O.CO.
What is the InChIKey of formaldehyde;methanol;18-[[4-[4-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylcarbamoylamino]butylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The InChIKey is YUQGBXCOFPPCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68N4O8.CH4O.CH2O/c1-31(2)32(41)30-48-29-28-47-27-26-40-36(46)39-24-18-17-23-37-34(43)21-19-25-38-33(42)20-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-35(44)45;2*1-2/h31H,3-30H2,1-2H3,(H,37,43)(H,38,42)(H,44,45)(H2,39,40,46);2H,1H3;1H2.
What are the key properties of formaldehyde;methanol;18-[[4-[4-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylcarbamoylamino]butylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
formaldehyde;methanol;18-[[4-[4-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylcarbamoylamino]butylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 747.03 g/mol, XLogP of 5.09, 35 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;methanol;18-[[4-[4-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylcarbamoylamino]butylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 177199297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).