3-[4-[bis[(Z)-2-hydroxyhept-4-enyl]amino]butyl]-6-[4-[[(Z)-2-hydroxyhept-4-enyl]-[(Z)-2-hydroxytridec-4-enyl]amino]butyl]piperazine-2,5-dione

C46H84N4O6 — CID 161055103

IUPAC3-[4-[bis[(Z)-2-hydroxyhept-4-enyl]amino]butyl]-6-[4-[[(Z)-2-hydroxyhept-4-enyl]-[(Z)-2-hydroxytridec-4-enyl]amino]butyl]piperazine-2,5-dione
SMILESCC/C=C\CC(O)CN(CCCCC1NC(=O)C(CCCCN(CC(O)C/C=C\CC)CC(O)C/C=C\CCCCCCCC)NC1=O)CC(O)C/C=C\CC
InChIInChI=1S/C46H84N4O6/c1-5-9-13-14-15-16-17-18-22-30-42(54)38-50(37-41(53)29-21-12-8-4)34-26-24-32-44-46(56)47-43(45(55)48-44)31-23-25-33-49(35-39(51)27-19-10-6-2)36-40(52)28-20-11-7-3/h10-12,18-22,39-44,51-54H,5-9,13-17,23-38H2,1-4H3,(H,47,56)(H,48,55)/b19-10-,20-11-,21-12-,22-18-
InChIKeyUCQJJHKECDHWGQ-GAAZSWQISA-N
MW789.20 g/mol
LogP7.12
Rot. Bonds36

About 3-[4-[bis[(Z)-2-hydroxyhept-4-enyl]amino]butyl]-6-[4-[[(Z)-2-hydroxyhept-4-enyl]-[(Z)-2-hydroxytridec-4-enyl]amino]butyl]piperazine-2,5-dione

3-[4-[bis[(Z)-2-hydroxyhept-4-enyl]amino]butyl]-6-[4-[[(Z)-2-hydroxyhept-4-enyl]-[(Z)-2-hydroxytridec-4-enyl]amino]butyl]piperazine-2,5-dione (PubChem CID 161055103) has the molecular formula C46H84N4O6 and a molecular weight of 789.20 g/mol. Its IUPAC name is 3-[4-[bis[(Z)-2-hydroxyhept-4-enyl]amino]butyl]-6-[4-[[(Z)-2-hydroxyhept-4-enyl]-[(Z)-2-hydroxytridec-4-enyl]amino]butyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3-[4-[bis[(Z)-2-hydroxyhept-4-enyl]amino]butyl]-6-[4-[[(Z)-2-hydroxyhept-4-enyl]-[(Z)-2-hydroxytridec-4-enyl]amino]butyl]piperazine-2,5-dione
PubChem CID161055103
Molecular FormulaC46H84N4O6
Molecular Weight789.20 g/mol
Exact Mass788.64
IUPAC Name3-[4-[bis[(Z)-2-hydroxyhept-4-enyl]amino]butyl]-6-[4-[[(Z)-2-hydroxyhept-4-enyl]-[(Z)-2-hydroxytridec-4-enyl]amino]butyl]piperazine-2,5-dione
SMILESCC/C=C\CC(O)CN(CCCCC1NC(=O)C(CCCCN(CC(O)C/C=C\CC)CC(O)C/C=C\CCCCCCCC)NC1=O)CC(O)C/C=C\CC
InChIInChI=1S/C46H84N4O6/c1-5-9-13-14-15-16-17-18-22-30-42(54)38-50(37-41(53)29-21-12-8-4)34-26-24-32-44-46(56)47-43(45(55)48-44)31-23-25-33-49(35-39(51)27-19-10-6-2)36-40(52)28-20-11-7-3/h10-12,18-22,39-44,51-54H,5-9,13-17,23-38H2,1-4H3,(H,47,56)(H,48,55)/b19-10-,20-11-,21-12-,22-18-
InChIKeyUCQJJHKECDHWGQ-GAAZSWQISA-N
XLogP7.12
TPSA145.60 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.20
LogP ≤ 57.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[4-[bis[(Z)-2-hydroxyhept-4-enyl]amino]butyl]-6-[4-[[(Z)-2-hydroxyhept-4-enyl]-[(Z)-2-hydroxytridec-4-enyl]amino]butyl]piperazine-2,5-dione with MolForge

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Related Compounds

(3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2S)-2-hydroxydodecyl]-[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
CID 118603390
(3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2R)-2-hydroxydodecyl]-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
CID 118603384
2-[4-[5-[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-docos-13-enoate
CID 118631077
(3S,6S)-3,6-bis[4-[bis[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
CID 118606202
(4Z,7Z)-1-[4-hydroxybutyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol
CID 171428726
3-[4-(didodecylamino)butyl]-6-[4-[dodecyl(methyl)amino]butyl]piperazine-2,5-dione
CID 162120945
3,6-bis[4-[bis(2-hydroxyundecyl)amino]butyl]-1-(2-hydroxyundecyl)piperazine-2,5-dione;3,6-bis[4-[bis(2-hydroxyundecyl)amino]butyl]piperazine-2,5-dione
CID 161002403
3-[2,3-dihydroxypropyl-[(E)-undec-4-enyl]amino]propane-1,2-diol
CID 101275334
(3R,6R)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2,5-dioxopyrrolidin-1-yl) (2R)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate
CID 158717969
S-[4-[bis(2-hydroxyoctadecyl)amino]butyl] 3-[5-[3-[4-[bis(2-hydroxyoctadecyl)amino]butylsulfanyl]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanethioate
CID 167380911
3,6-bis[2-[2-[bis(2-hydroxyoctyl)amino]ethoxy]ethyl]piperazine-2,5-dione
CID 167380831
2-[5-[2-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]ethyl]-3,6-dioxopiperazin-2-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 153315865

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis[(Z)-2-hydroxyhept-4-enyl]amino]butyl]-6-[4-[[(Z)-2-hydroxyhept-4-enyl]-[(Z)-2-hydroxytridec-4-enyl]amino]butyl]piperazine-2,5-dione?
The IUPAC name of 3-[4-[bis[(Z)-2-hydroxyhept-4-enyl]amino]butyl]-6-[4-[[(Z)-2-hydroxyhept-4-enyl]-[(Z)-2-hydroxytridec-4-enyl]amino]butyl]piperazine-2,5-dione (CID 161055103) is 3-[4-[bis[(Z)-2-hydroxyhept-4-enyl]amino]butyl]-6-[4-[[(Z)-2-hydroxyhept-4-enyl]-[(Z)-2-hydroxytridec-4-enyl]amino]butyl]piperazine-2,5-dione.
What is the SMILES notation for 3-[4-[bis[(Z)-2-hydroxyhept-4-enyl]amino]butyl]-6-[4-[[(Z)-2-hydroxyhept-4-enyl]-[(Z)-2-hydroxytridec-4-enyl]amino]butyl]piperazine-2,5-dione?
The canonical SMILES for 3-[4-[bis[(Z)-2-hydroxyhept-4-enyl]amino]butyl]-6-[4-[[(Z)-2-hydroxyhept-4-enyl]-[(Z)-2-hydroxytridec-4-enyl]amino]butyl]piperazine-2,5-dione is CC/C=C\CC(O)CN(CCCCC1NC(=O)C(CCCCN(CC(O)C/C=C\CC)CC(O)C/C=C\CCCCCCCC)NC1=O)CC(O)C/C=C\CC.
What is the InChIKey of 3-[4-[bis[(Z)-2-hydroxyhept-4-enyl]amino]butyl]-6-[4-[[(Z)-2-hydroxyhept-4-enyl]-[(Z)-2-hydroxytridec-4-enyl]amino]butyl]piperazine-2,5-dione?
The InChIKey is UCQJJHKECDHWGQ-GAAZSWQISA-N. The full InChI is InChI=1S/C46H84N4O6/c1-5-9-13-14-15-16-17-18-22-30-42(54)38-50(37-41(53)29-21-12-8-4)34-26-24-32-44-46(56)47-43(45(55)48-44)31-23-25-33-49(35-39(51)27-19-10-6-2)36-40(52)28-20-11-7-3/h10-12,18-22,39-44,51-54H,5-9,13-17,23-38H2,1-4H3,(H,47,56)(H,48,55)/b19-10-,20-11-,21-12-,22-18-.
What are the key properties of 3-[4-[bis[(Z)-2-hydroxyhept-4-enyl]amino]butyl]-6-[4-[[(Z)-2-hydroxyhept-4-enyl]-[(Z)-2-hydroxytridec-4-enyl]amino]butyl]piperazine-2,5-dione?
3-[4-[bis[(Z)-2-hydroxyhept-4-enyl]amino]butyl]-6-[4-[[(Z)-2-hydroxyhept-4-enyl]-[(Z)-2-hydroxytridec-4-enyl]amino]butyl]piperazine-2,5-dione has a molecular weight of 789.20 g/mol, XLogP of 7.12, 36 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis[(Z)-2-hydroxyhept-4-enyl]amino]butyl]-6-[4-[[(Z)-2-hydroxyhept-4-enyl]-[(Z)-2-hydroxytridec-4-enyl]amino]butyl]piperazine-2,5-dione is sourced from PubChem (CID 161055103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).