(3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2R)-2-hydroxydodecyl]-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione

C51H102N4O6 — CID 118603384

IUPAC(3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2R)-2-hydroxydodecyl]-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
SMILESCCCCCCCCCC[C@@H](O)CN(CCCC[C@@H]1NC(=O)[C@@H](CCCCN(C[C@H](O)CCCCCCCCCC)C[C@@H](C)O)NC1=O)C[C@H](O)CCCCCCCCCC
InChIInChI=1S/C51H102N4O6/c1-5-8-11-14-17-20-23-26-33-45(57)41-54(40-44(4)56)38-31-29-36-48-50(60)53-49(51(61)52-48)37-30-32-39-55(42-46(58)34-27-24-21-18-15-12-9-6-2)43-47(59)35-28-25-22-19-16-13-10-7-3/h44-49,56-59H,5-43H2,1-4H3,(H,52,61)(H,53,60)/t44-,45-,46-,47-,48-,49+/m1/s1
InChIKeyAUCLRSVDTAAPGS-QREVSMKPSA-N
MW867.40 g/mol
LogP9.97
Rot. Bonds45

About (3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2R)-2-hydroxydodecyl]-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione

(3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2R)-2-hydroxydodecyl]-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione (PubChem CID 118603384) has the molecular formula C51H102N4O6 and a molecular weight of 867.40 g/mol. Its IUPAC name is (3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2R)-2-hydroxydodecyl]-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2R)-2-hydroxydodecyl]-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
PubChem CID118603384
Molecular FormulaC51H102N4O6
Molecular Weight867.40 g/mol
Exact Mass866.78
IUPAC Name(3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2R)-2-hydroxydodecyl]-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
SMILESCCCCCCCCCC[C@@H](O)CN(CCCC[C@@H]1NC(=O)[C@@H](CCCCN(C[C@H](O)CCCCCCCCCC)C[C@@H](C)O)NC1=O)C[C@H](O)CCCCCCCCCC
InChIInChI=1S/C51H102N4O6/c1-5-8-11-14-17-20-23-26-33-45(57)41-54(40-44(4)56)38-31-29-36-48-50(60)53-49(51(61)52-48)37-30-32-39-55(42-46(58)34-27-24-21-18-15-12-9-6-2)43-47(59)35-28-25-22-19-16-13-10-7-3/h44-49,56-59H,5-43H2,1-4H3,(H,52,61)(H,53,60)/t44-,45-,46-,47-,48-,49+/m1/s1
InChIKeyAUCLRSVDTAAPGS-QREVSMKPSA-N
XLogP9.97
TPSA145.60 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds45
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.40
LogP ≤ 59.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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,6S)-3,6-bis[4-[bis[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
CID 118606202
6-[4-[bis(2-hydroxypentadecyl)amino]butyl]-1-(2-hydroxypentadecyl)-3-[4-[2-hydroxypentadecyl(2-methylpentadecyl)amino]butyl]piperazine-2,5-dione;3-[4-[bis(2-hydroxypentadecyl)amino]butyl]-6-[4-[2-hydroxypentadecyl(2-methylpentadecyl)amino]butyl]piperazine-2,5-dione;6-[4-[bis(2-hydroxytetradecyl)amino]butyl]-3-[4-[2-hydroxypropyl(2-methyltetradecyl)amino]butyl]-1-(2-hydroxytetradecyl)piperazine-2,5-dione
CID 157070862
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
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-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl]-1,4-dioxane-2,5-dione
CID 162020847
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
3-[4-[bis(2-chloro-2-hydroxyethyl)amino]butyl]-6-[4-[bis(2-hydroxypropyl)amino]butyl]piperazine-2,5-dione
CID 167202020
3-[4-[bis(2-hydroxypropyl)amino]butyl]-6-(1-hydroxyethyl)piperazine-2,5-dione
CID 147749001
(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
(3R,6S)-3,6-bis[4-[2-hydroxyethyl-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
CID 118616215

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2R)-2-hydroxydodecyl]-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione?
The IUPAC name of (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) is (3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2R)-2-hydroxydodecyl]-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione.
What is the SMILES notation for (3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2R)-2-hydroxydodecyl]-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione?
The canonical SMILES for (3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2R)-2-hydroxydodecyl]-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione is CCCCCCCCCC[C@@H](O)CN(CCCC[C@@H]1NC(=O)[C@@H](CCCCN(C[C@H](O)CCCCCCCCCC)C[C@@H](C)O)NC1=O)C[C@H](O)CCCCCCCCCC.
What is the InChIKey of (3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2R)-2-hydroxydodecyl]-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione?
The InChIKey is AUCLRSVDTAAPGS-QREVSMKPSA-N. The full InChI is InChI=1S/C51H102N4O6/c1-5-8-11-14-17-20-23-26-33-45(57)41-54(40-44(4)56)38-31-29-36-48-50(60)53-49(51(61)52-48)37-30-32-39-55(42-46(58)34-27-24-21-18-15-12-9-6-2)43-47(59)35-28-25-22-19-16-13-10-7-3/h44-49,56-59H,5-43H2,1-4H3,(H,52,61)(H,53,60)/t44-,45-,46-,47-,48-,49+/m1/s1.
What are the key properties of (3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2R)-2-hydroxydodecyl]-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione?
(3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2R)-2-hydroxydodecyl]-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione has a molecular weight of 867.40 g/mol, XLogP of 9.97, 45 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2R)-2-hydroxydodecyl]-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione is sourced from PubChem (CID 118603384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).