propyl 5-[[(12-hydroxy-13-propanoyloxyoctadecanoyl)amino]methylamino]-5-oxopentanoate

C30H56N2O7 — CID 167643844

IUPACpropyl 5-[[(12-hydroxy-13-propanoyloxyoctadecanoyl)amino]methylamino]-5-oxopentanoate
SMILESCCCCCC(OC(=O)CC)C(O)CCCCCCCCCCC(=O)NCNC(=O)CCCC(=O)OCCC
InChIInChI=1S/C30H56N2O7/c1-4-7-14-19-26(39-29(36)6-3)25(33)18-15-12-10-8-9-11-13-16-20-27(34)31-24-32-28(35)21-17-22-30(37)38-23-5-2/h25-26,33H,4-24H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyUPIPFXFFSVQRFR-UHFFFAOYSA-N
MW556.79 g/mol
LogP5.46
Rot. Bonds26

About propyl 5-[[(12-hydroxy-13-propanoyloxyoctadecanoyl)amino]methylamino]-5-oxopentanoate

propyl 5-[[(12-hydroxy-13-propanoyloxyoctadecanoyl)amino]methylamino]-5-oxopentanoate (PubChem CID 167643844) has the molecular formula C30H56N2O7 and a molecular weight of 556.79 g/mol. Its IUPAC name is propyl 5-[[(12-hydroxy-13-propanoyloxyoctadecanoyl)amino]methylamino]-5-oxopentanoate.

Molecular Properties

Compound Namepropyl 5-[[(12-hydroxy-13-propanoyloxyoctadecanoyl)amino]methylamino]-5-oxopentanoate
PubChem CID167643844
Molecular FormulaC30H56N2O7
Molecular Weight556.79 g/mol
Exact Mass556.41
IUPAC Namepropyl 5-[[(12-hydroxy-13-propanoyloxyoctadecanoyl)amino]methylamino]-5-oxopentanoate
SMILESCCCCCC(OC(=O)CC)C(O)CCCCCCCCCCC(=O)NCNC(=O)CCCC(=O)OCCC
InChIInChI=1S/C30H56N2O7/c1-4-7-14-19-26(39-29(36)6-3)25(33)18-15-12-10-8-9-11-13-16-20-27(34)31-24-32-28(35)21-17-22-30(37)38-23-5-2/h25-26,33H,4-24H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyUPIPFXFFSVQRFR-UHFFFAOYSA-N
XLogP5.46
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.79
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-O-[7-hydroxy-12-[[(6-hydroxy-7-propanoyloxydodecanoyl)amino]methylamino]-12-oxododecan-6-yl] 1-O-propyl pentanedioate
CID 118032760
3-O-[[6-hydroxy-7-(3-oxo-3-propoxypropanoyl)oxydodecanoyl]oxymethyl] 1-O-propyl propanedioate
CID 118013041
2-[5-[7-hydroxy-18-[10-[[12-hydroxy-13-[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]oxyoctadecanoyl]amino]decylamino]-18-oxooctadecan-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium dichloride
CID 163833432
15-hydroxyoctacosan-14-yl docosanoate
CID 150070052
butyl 7-butoxy-8-hydroxyoctadecanoate
CID 18172628
9-(1-ethoxy-10-hydroxy-1-oxooctadecan-9-yl)oxy-9-oxononanoic acid
CID 166582249
9,10-di(undecanoyloxy)octadecyl undecanoate
CID 91163817
[18-[9-[10-(8,9-dihydroxyheptadecanoyloxy)-9-(9,10-dihydroxyoctadecanoyloxy)octadecanoyl]oxy-1-oxo-1-(2-sulfanylethylamino)heptadecan-8-yl]oxy-10-(9,10-dihydroxyoctadecanoyloxy)-18-oxooctadecan-9-yl] 9,10-dihydroxyoctadecanoate
CID 52931922
2-[5-[(E)-7-hydroxy-18-oxo-18-[12-[[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]dodecylamino]octadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium dichloride
CID 73388866
6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid
CID 166582005
3-hydroxypropyl 9-hydroxy-10-(3-hydroxypropoxy)octadecanoate
CID 87106037
propyl docosanoate
CID 3015299

Frequently Asked Questions

What is the IUPAC name of propyl 5-[[(12-hydroxy-13-propanoyloxyoctadecanoyl)amino]methylamino]-5-oxopentanoate?
The IUPAC name of propyl 5-[[(12-hydroxy-13-propanoyloxyoctadecanoyl)amino]methylamino]-5-oxopentanoate (CID 167643844) is propyl 5-[[(12-hydroxy-13-propanoyloxyoctadecanoyl)amino]methylamino]-5-oxopentanoate.
What is the SMILES notation for propyl 5-[[(12-hydroxy-13-propanoyloxyoctadecanoyl)amino]methylamino]-5-oxopentanoate?
The canonical SMILES for propyl 5-[[(12-hydroxy-13-propanoyloxyoctadecanoyl)amino]methylamino]-5-oxopentanoate is CCCCCC(OC(=O)CC)C(O)CCCCCCCCCCC(=O)NCNC(=O)CCCC(=O)OCCC.
What is the InChIKey of propyl 5-[[(12-hydroxy-13-propanoyloxyoctadecanoyl)amino]methylamino]-5-oxopentanoate?
The InChIKey is UPIPFXFFSVQRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N2O7/c1-4-7-14-19-26(39-29(36)6-3)25(33)18-15-12-10-8-9-11-13-16-20-27(34)31-24-32-28(35)21-17-22-30(37)38-23-5-2/h25-26,33H,4-24H2,1-3H3,(H,31,34)(H,32,35).
What are the key properties of propyl 5-[[(12-hydroxy-13-propanoyloxyoctadecanoyl)amino]methylamino]-5-oxopentanoate?
propyl 5-[[(12-hydroxy-13-propanoyloxyoctadecanoyl)amino]methylamino]-5-oxopentanoate has a molecular weight of 556.79 g/mol, XLogP of 5.46, 26 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-[[(12-hydroxy-13-propanoyloxyoctadecanoyl)amino]methylamino]-5-oxopentanoate is sourced from PubChem (CID 167643844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).