2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[5-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanoate

C74H136N4O14 — CID 167380777

IUPAC2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[5-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanoate
SMILESCCCCCCCCCCCCOC(=O)CCN(CCOC(=O)CCC1NC(=O)C(CCC(=O)OCCN(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)NC1=O)CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C74H136N4O14/c1-5-9-13-17-21-25-29-33-37-41-59-87-69(81)49-53-77(54-50-70(82)88-60-42-38-34-30-26-22-18-14-10-6-2)57-63-91-67(79)47-45-65-73(85)76-66(74(86)75-65)46-48-68(80)92-64-58-78(55-51-71(83)89-61-43-39-35-31-27-23-19-15-11-7-3)56-52-72(84)90-62-44-40-36-32-28-24-20-16-12-8-4/h65-66H,5-64H2,1-4H3,(H,75,86)(H,76,85)
InChIKeyWWXCWYFSQZAOKT-UHFFFAOYSA-N
MW1305.92 g/mol
LogP15.64
Rot. Bonds68

About 2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[5-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanoate

2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[5-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanoate (PubChem CID 167380777) has the molecular formula C74H136N4O14 and a molecular weight of 1305.92 g/mol. Its IUPAC name is 2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[5-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanoate.

Molecular Properties

Compound Name2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[5-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanoate
PubChem CID167380777
Molecular FormulaC74H136N4O14
Molecular Weight1305.92 g/mol
Exact Mass1305.01
IUPAC Name2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[5-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanoate
SMILESCCCCCCCCCCCCOC(=O)CCN(CCOC(=O)CCC1NC(=O)C(CCC(=O)OCCN(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)NC1=O)CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C74H136N4O14/c1-5-9-13-17-21-25-29-33-37-41-59-87-69(81)49-53-77(54-50-70(82)88-60-42-38-34-30-26-22-18-14-10-6-2)57-63-91-67(79)47-45-65-73(85)76-66(74(86)75-65)46-48-68(80)92-64-58-78(55-51-71(83)89-61-43-39-35-31-27-23-19-15-11-7-3)56-52-72(84)90-62-44-40-36-32-28-24-20-16-12-8-4/h65-66H,5-64H2,1-4H3,(H,75,86)(H,76,85)
InChIKeyWWXCWYFSQZAOKT-UHFFFAOYSA-N
XLogP15.64
TPSA222.48 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds68
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001305.92
LogP ≤ 515.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[5-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanoate with MolForge

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Related Compounds

hexyl 3-[2-[2-[5-[2-[2-[bis(3-hexoxy-3-oxopropyl)amino]ethoxy]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]oxyethyl-(3-hexoxy-3-oxopropyl)amino]propanoate
CID 167380851
decyl 3-[2-[2-[5-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethylsulfanyl]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]sulfanylethyl-(3-decoxy-3-oxopropyl)amino]propanoate
CID 167380936
2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[2-[[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-methylamino]ethyl-methylamino]propanoate
CID 168851307
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
pentadecyl 3-[bis(2-acetyloxyethyl)amino]propanoate
CID 13007527
dodecyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate
CID 100949293
butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
CID 59204058
tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 73389645
tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389555
2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate
CID 168851388
tridecyl 3-[2-[bis[2-[methyl-(3-oxo-3-tridecoxypropyl)amino]ethyl]amino]ethyl-methylamino]propanoate
CID 73389311
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 2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[5-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanoate?
The IUPAC name of 2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[5-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanoate (CID 167380777) is 2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[5-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanoate.
What is the SMILES notation for 2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[5-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanoate?
The canonical SMILES for 2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[5-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanoate is CCCCCCCCCCCCOC(=O)CCN(CCOC(=O)CCC1NC(=O)C(CCC(=O)OCCN(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)NC1=O)CCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of 2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[5-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanoate?
The InChIKey is WWXCWYFSQZAOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H136N4O14/c1-5-9-13-17-21-25-29-33-37-41-59-87-69(81)49-53-77(54-50-70(82)88-60-42-38-34-30-26-22-18-14-10-6-2)57-63-91-67(79)47-45-65-73(85)76-66(74(86)75-65)46-48-68(80)92-64-58-78(55-51-71(83)89-61-43-39-35-31-27-23-19-15-11-7-3)56-52-72(84)90-62-44-40-36-32-28-24-20-16-12-8-4/h65-66H,5-64H2,1-4H3,(H,75,86)(H,76,85).
What are the key properties of 2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[5-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanoate?
2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[5-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanoate has a molecular weight of 1305.92 g/mol, XLogP of 15.64, 68 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[5-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanoate is sourced from PubChem (CID 167380777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).