[3-[(5-amino-6-methoxy-6-oxohexyl)amino]-2-hydroxypropyl] docosanoate

C32H64N2O5 — CID 91226065

IUPAC[3-[(5-amino-6-methoxy-6-oxohexyl)amino]-2-hydroxypropyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CNCCCCC(N)C(=O)OC
InChIInChI=1S/C32H64N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-31(36)39-28-29(35)27-34-26-23-22-24-30(33)32(37)38-2/h29-30,34-35H,3-28,33H2,1-2H3
InChIKeyGSFFZEJUKWAFFI-UHFFFAOYSA-N
MW556.87 g/mol
LogP6.97
Rot. Bonds30

About [3-[(5-amino-6-methoxy-6-oxohexyl)amino]-2-hydroxypropyl] docosanoate

[3-[(5-amino-6-methoxy-6-oxohexyl)amino]-2-hydroxypropyl] docosanoate (PubChem CID 91226065) has the molecular formula C32H64N2O5 and a molecular weight of 556.87 g/mol. Its IUPAC name is [3-[(5-amino-6-methoxy-6-oxohexyl)amino]-2-hydroxypropyl] docosanoate.

Molecular Properties

Compound Name[3-[(5-amino-6-methoxy-6-oxohexyl)amino]-2-hydroxypropyl] docosanoate
PubChem CID91226065
Molecular FormulaC32H64N2O5
Molecular Weight556.87 g/mol
Exact Mass556.48
IUPAC Name[3-[(5-amino-6-methoxy-6-oxohexyl)amino]-2-hydroxypropyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CNCCCCC(N)C(=O)OC
InChIInChI=1S/C32H64N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-31(36)39-28-29(35)27-34-26-23-22-24-30(33)32(37)38-2/h29-30,34-35H,3-28,33H2,1-2H3
InChIKeyGSFFZEJUKWAFFI-UHFFFAOYSA-N
XLogP6.97
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.87
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[(5-amino-6-ethoxy-6-oxohexyl)amino]-2-hydroxypropyl] dodecanoate
CID 59440017
[1-acetyloxy-3-[(5-amino-6-methoxy-6-oxohexyl)amino]propan-2-yl] dodecanoate
CID 89070649
2-hydroxynonyl octanoate
CID 141214570
2-hydroxydodecyl hexadecanoate
CID 150178646
methyl 2-aminoheptadecanoate
CID 140839752
methyl (2S)-2-aminotridecanoate
CID 88583666
methyl 2-aminononadecanoate
CID 140839745
[3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(docosanoyloxy)propyl]amino]-2-hydroxypropyl] docosanoate
CID 90863170
[(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate
CID 99712599
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
[(2R)-3-decanoyloxy-2-hydroxypropyl] tridecanoate
CID 131799469
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109

Frequently Asked Questions

What is the IUPAC name of [3-[(5-amino-6-methoxy-6-oxohexyl)amino]-2-hydroxypropyl] docosanoate?
The IUPAC name of [3-[(5-amino-6-methoxy-6-oxohexyl)amino]-2-hydroxypropyl] docosanoate (CID 91226065) is [3-[(5-amino-6-methoxy-6-oxohexyl)amino]-2-hydroxypropyl] docosanoate.
What is the SMILES notation for [3-[(5-amino-6-methoxy-6-oxohexyl)amino]-2-hydroxypropyl] docosanoate?
The canonical SMILES for [3-[(5-amino-6-methoxy-6-oxohexyl)amino]-2-hydroxypropyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CNCCCCC(N)C(=O)OC.
What is the InChIKey of [3-[(5-amino-6-methoxy-6-oxohexyl)amino]-2-hydroxypropyl] docosanoate?
The InChIKey is GSFFZEJUKWAFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-31(36)39-28-29(35)27-34-26-23-22-24-30(33)32(37)38-2/h29-30,34-35H,3-28,33H2,1-2H3.
What are the key properties of [3-[(5-amino-6-methoxy-6-oxohexyl)amino]-2-hydroxypropyl] docosanoate?
[3-[(5-amino-6-methoxy-6-oxohexyl)amino]-2-hydroxypropyl] docosanoate has a molecular weight of 556.87 g/mol, XLogP of 6.97, 30 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-amino-6-methoxy-6-oxohexyl)amino]-2-hydroxypropyl] docosanoate is sourced from PubChem (CID 91226065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).