3-(2-hydroxyphenyl)-N-[3-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propylamino]dodecylamino]propyl]propanamide

C36H58N4O4 — CID 73347881

IUPAC3-(2-hydroxyphenyl)-N-[3-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propylamino]dodecylamino]propyl]propanamide
SMILESO=C(CCc1ccccc1O)NCCCNCCCCCCCCCCCCNCCCNC(=O)CCc1ccccc1O
InChIInChI=1S/C36H58N4O4/c41-33-19-11-9-17-31(33)21-23-35(43)39-29-15-27-37-25-13-7-5-3-1-2-4-6-8-14-26-38-28-16-30-40-36(44)24-22-32-18-10-12-20-34(32)42/h9-12,17-20,37-38,41-42H,1-8,13-16,21-30H2,(H,39,43)(H,40,44)
InChIKeySUPDFRQHPWZCIF-UHFFFAOYSA-N
MW610.88 g/mol
LogP5.76
Rot. Bonds27

About 3-(2-hydroxyphenyl)-N-[3-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propylamino]dodecylamino]propyl]propanamide

3-(2-hydroxyphenyl)-N-[3-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propylamino]dodecylamino]propyl]propanamide (PubChem CID 73347881) has the molecular formula C36H58N4O4 and a molecular weight of 610.88 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-N-[3-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propylamino]dodecylamino]propyl]propanamide.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-N-[3-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propylamino]dodecylamino]propyl]propanamide
PubChem CID73347881
Molecular FormulaC36H58N4O4
Molecular Weight610.88 g/mol
Exact Mass610.45
IUPAC Name3-(2-hydroxyphenyl)-N-[3-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propylamino]dodecylamino]propyl]propanamide
SMILESO=C(CCc1ccccc1O)NCCCNCCCCCCCCCCCCNCCCNC(=O)CCc1ccccc1O
InChIInChI=1S/C36H58N4O4/c41-33-19-11-9-17-31(33)21-23-35(43)39-29-15-27-37-25-13-7-5-3-1-2-4-6-8-14-26-38-28-16-30-40-36(44)24-22-32-18-10-12-20-34(32)42/h9-12,17-20,37-38,41-42H,1-8,13-16,21-30H2,(H,39,43)(H,40,44)
InChIKeySUPDFRQHPWZCIF-UHFFFAOYSA-N
XLogP5.76
TPSA122.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.88
LogP ≤ 55.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 90004
CID 90004
CID 5318865
CID 5318865
CID 5490373
CID 5490373
CID 16116088
CID 16116088
CID 24853671
CID 24853671
CID 5486816
CID 5486816
CID 9985128
CID 9985128
CID 3149891
CID 3149891
CID 112321
CID 112321
CID 15747210
CID 15747210
CID 16116220
CID 16116220
CID 10461503
CID 10461503

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-N-[3-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propylamino]dodecylamino]propyl]propanamide?
The IUPAC name of 3-(2-hydroxyphenyl)-N-[3-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propylamino]dodecylamino]propyl]propanamide (CID 73347881) is 3-(2-hydroxyphenyl)-N-[3-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propylamino]dodecylamino]propyl]propanamide.
What is the SMILES notation for 3-(2-hydroxyphenyl)-N-[3-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propylamino]dodecylamino]propyl]propanamide?
The canonical SMILES for 3-(2-hydroxyphenyl)-N-[3-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propylamino]dodecylamino]propyl]propanamide is O=C(CCc1ccccc1O)NCCCNCCCCCCCCCCCCNCCCNC(=O)CCc1ccccc1O.
What is the InChIKey of 3-(2-hydroxyphenyl)-N-[3-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propylamino]dodecylamino]propyl]propanamide?
The InChIKey is SUPDFRQHPWZCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58N4O4/c41-33-19-11-9-17-31(33)21-23-35(43)39-29-15-27-37-25-13-7-5-3-1-2-4-6-8-14-26-38-28-16-30-40-36(44)24-22-32-18-10-12-20-34(32)42/h9-12,17-20,37-38,41-42H,1-8,13-16,21-30H2,(H,39,43)(H,40,44).
What are the key properties of 3-(2-hydroxyphenyl)-N-[3-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propylamino]dodecylamino]propyl]propanamide?
3-(2-hydroxyphenyl)-N-[3-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propylamino]dodecylamino]propyl]propanamide has a molecular weight of 610.88 g/mol, XLogP of 5.76, 27 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-N-[3-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propylamino]dodecylamino]propyl]propanamide is sourced from PubChem (CID 73347881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).