5-[2-[2-[2-cyclobutyltetradecyl(2-hydroxytetradecyl)amino]ethoxy]ethyl-[2-(4-propylpiperazin-1-yl)ethyl]amino]-5-oxopentanoic acid

C50H98N4O5 — CID 176948429

IUPAC5-[2-[2-[2-cyclobutyltetradecyl(2-hydroxytetradecyl)amino]ethoxy]ethyl-[2-(4-propylpiperazin-1-yl)ethyl]amino]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCC(O)CN(CCOCCN(CCN1CCN(CCC)CC1)C(=O)CCCC(=O)O)CC(CCCCCCCCCCCC)C1CCC1
InChIInChI=1S/C50H98N4O5/c1-4-7-9-11-13-15-17-19-21-23-27-47(46-28-25-29-46)44-53(45-48(55)30-24-22-20-18-16-14-12-10-8-5-2)40-42-59-43-41-54(49(56)31-26-32-50(57)58)39-38-52-36-34-51(33-6-3)35-37-52/h46-48,55H,4-45H2,1-3H3,(H,57,58)
InChIKeyMHHXLXPRYNJPQR-UHFFFAOYSA-N
MW835.36 g/mol
LogP10.82
Rot. Bonds42

About 5-[2-[2-[2-cyclobutyltetradecyl(2-hydroxytetradecyl)amino]ethoxy]ethyl-[2-(4-propylpiperazin-1-yl)ethyl]amino]-5-oxopentanoic acid

5-[2-[2-[2-cyclobutyltetradecyl(2-hydroxytetradecyl)amino]ethoxy]ethyl-[2-(4-propylpiperazin-1-yl)ethyl]amino]-5-oxopentanoic acid (PubChem CID 176948429) has the molecular formula C50H98N4O5 and a molecular weight of 835.36 g/mol. Its IUPAC name is 5-[2-[2-[2-cyclobutyltetradecyl(2-hydroxytetradecyl)amino]ethoxy]ethyl-[2-(4-propylpiperazin-1-yl)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-[2-[2-cyclobutyltetradecyl(2-hydroxytetradecyl)amino]ethoxy]ethyl-[2-(4-propylpiperazin-1-yl)ethyl]amino]-5-oxopentanoic acid
PubChem CID176948429
Molecular FormulaC50H98N4O5
Molecular Weight835.36 g/mol
Exact Mass834.75
IUPAC Name5-[2-[2-[2-cyclobutyltetradecyl(2-hydroxytetradecyl)amino]ethoxy]ethyl-[2-(4-propylpiperazin-1-yl)ethyl]amino]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCC(O)CN(CCOCCN(CCN1CCN(CCC)CC1)C(=O)CCCC(=O)O)CC(CCCCCCCCCCCC)C1CCC1
InChIInChI=1S/C50H98N4O5/c1-4-7-9-11-13-15-17-19-21-23-27-47(46-28-25-29-46)44-53(45-48(55)30-24-22-20-18-16-14-12-10-8-5-2)40-42-59-43-41-54(49(56)31-26-32-50(57)58)39-38-52-36-34-51(33-6-3)35-37-52/h46-48,55H,4-45H2,1-3H3,(H,57,58)
InChIKeyMHHXLXPRYNJPQR-UHFFFAOYSA-N
XLogP10.82
TPSA96.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.36
LogP ≤ 510.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2-cyclopropyltetradecyl(2-hydroxytetradecyl)amino]pentanoic acid
CID 176659192
1-[2-[2-[2-[bis(2-hydroxytetradecyl)amino]ethoxy]ethoxy]ethyl-[2-[4-[2-[2-[2-[bis(2-hydroxytetradecyl)amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethyl]amino]tetradecan-2-ol
CID 171653812
1-[2-hydroxydodecyl-[2-[2-hydroxydodecyl-[2-[4-[2-[2-hydroxydodecyl(2-hydroxyundecyl)amino]ethyl]piperazin-1-yl]ethyl]amino]ethyl]amino]tetradecan-2-ol
CID 163496629
4-[bis(2-hydroxyhexadecyl)amino]butanoic acid
CID 176659150
3-[bis(2-hydroxydecyl)amino]propanoic acid
CID 164829125
1-[4-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]dodecan-2-ol
CID 46901149
S-[2-[4-[2-[5-[bis(2-hydroxydecyl)amino]pentanoylsulfanyl]ethyl]piperazin-1-yl]ethyl] 5-[bis(2-hydroxydecyl)amino]pentanethioate
CID 166078411
5-[decyl-[2-(2-hydroxyethoxy)ethyl]amino]-5-oxopentanoic acid
CID 4648464
1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]ethyl]piperazin-1-yl]ethyl-(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171080471
18-(12-hydroxyoctadecoxy)octadecanoic acid
CID 121473917
2-[4-[2-[4-[bis(2-hydroxydecyl)amino]butanoylsulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 166078585
1-[2-[decyl-[2-(didecylamino)ethyl]amino]ethyl-(2-piperidin-1-ylethyl)amino]dodecan-2-ol
CID 58527607

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-cyclobutyltetradecyl(2-hydroxytetradecyl)amino]ethoxy]ethyl-[2-(4-propylpiperazin-1-yl)ethyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[2-[2-[2-cyclobutyltetradecyl(2-hydroxytetradecyl)amino]ethoxy]ethyl-[2-(4-propylpiperazin-1-yl)ethyl]amino]-5-oxopentanoic acid (CID 176948429) is 5-[2-[2-[2-cyclobutyltetradecyl(2-hydroxytetradecyl)amino]ethoxy]ethyl-[2-(4-propylpiperazin-1-yl)ethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-[2-[2-cyclobutyltetradecyl(2-hydroxytetradecyl)amino]ethoxy]ethyl-[2-(4-propylpiperazin-1-yl)ethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[2-[2-[2-cyclobutyltetradecyl(2-hydroxytetradecyl)amino]ethoxy]ethyl-[2-(4-propylpiperazin-1-yl)ethyl]amino]-5-oxopentanoic acid is CCCCCCCCCCCCC(O)CN(CCOCCN(CCN1CCN(CCC)CC1)C(=O)CCCC(=O)O)CC(CCCCCCCCCCCC)C1CCC1.
What is the InChIKey of 5-[2-[2-[2-cyclobutyltetradecyl(2-hydroxytetradecyl)amino]ethoxy]ethyl-[2-(4-propylpiperazin-1-yl)ethyl]amino]-5-oxopentanoic acid?
The InChIKey is MHHXLXPRYNJPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H98N4O5/c1-4-7-9-11-13-15-17-19-21-23-27-47(46-28-25-29-46)44-53(45-48(55)30-24-22-20-18-16-14-12-10-8-5-2)40-42-59-43-41-54(49(56)31-26-32-50(57)58)39-38-52-36-34-51(33-6-3)35-37-52/h46-48,55H,4-45H2,1-3H3,(H,57,58).
What are the key properties of 5-[2-[2-[2-cyclobutyltetradecyl(2-hydroxytetradecyl)amino]ethoxy]ethyl-[2-(4-propylpiperazin-1-yl)ethyl]amino]-5-oxopentanoic acid?
5-[2-[2-[2-cyclobutyltetradecyl(2-hydroxytetradecyl)amino]ethoxy]ethyl-[2-(4-propylpiperazin-1-yl)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 835.36 g/mol, XLogP of 10.82, 42 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-cyclobutyltetradecyl(2-hydroxytetradecyl)amino]ethoxy]ethyl-[2-(4-propylpiperazin-1-yl)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 176948429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).