2-ethylhexyl 7-[4-[5-[4-[bis[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]-6-hydroxyheptanoate

C72H136N4O14 — CID 171080433

IUPAC2-ethylhexyl 7-[4-[5-[4-[bis[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]-6-hydroxyheptanoate
SMILESCCCCC(CC)COC(=O)CCCCC(O)CN(CCCCC1NC(=O)C(CCCCN(CC(O)CCCCC(=O)OCC(CC)CCCC)CC(O)CCCCC(=O)OCC(CC)CCCC)NC1=O)CC(O)CCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C72H136N4O14/c1-9-17-33-57(13-5)53-87-67(81)43-25-21-37-61(77)49-75(50-62(78)38-22-26-44-68(82)88-54-58(14-6)34-18-10-2)47-31-29-41-65-71(85)74-66(72(86)73-65)42-30-32-48-76(51-63(79)39-23-27-45-69(83)89-55-59(15-7)35-19-11-3)52-64(80)40-24-28-46-70(84)90-56-60(16-8)36-20-12-4/h57-66,77-80H,9-56H2,1-8H3,(H,73,86)(H,74,85)
InChIKeyPYNFCLQWRFUOIQ-UHFFFAOYSA-N
MW1281.89 g/mol
LogP12.64
Rot. Bonds62

About 2-ethylhexyl 7-[4-[5-[4-[bis[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]-6-hydroxyheptanoate

2-ethylhexyl 7-[4-[5-[4-[bis[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]-6-hydroxyheptanoate (PubChem CID 171080433) has the molecular formula C72H136N4O14 and a molecular weight of 1281.89 g/mol. Its IUPAC name is 2-ethylhexyl 7-[4-[5-[4-[bis[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]-6-hydroxyheptanoate.

Molecular Properties

Compound Name2-ethylhexyl 7-[4-[5-[4-[bis[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]-6-hydroxyheptanoate
PubChem CID171080433
Molecular FormulaC72H136N4O14
Molecular Weight1281.89 g/mol
Exact Mass1281.01
IUPAC Name2-ethylhexyl 7-[4-[5-[4-[bis[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]-6-hydroxyheptanoate
SMILESCCCCC(CC)COC(=O)CCCCC(O)CN(CCCCC1NC(=O)C(CCCCN(CC(O)CCCCC(=O)OCC(CC)CCCC)CC(O)CCCCC(=O)OCC(CC)CCCC)NC1=O)CC(O)CCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C72H136N4O14/c1-9-17-33-57(13-5)53-87-67(81)43-25-21-37-61(77)49-75(50-62(78)38-22-26-44-68(82)88-54-58(14-6)34-18-10-2)47-31-29-41-65-71(85)74-66(72(86)73-65)42-30-32-48-76(51-63(79)39-23-27-45-69(83)89-55-59(15-7)35-19-11-3)52-64(80)40-24-28-46-70(84)90-56-60(16-8)36-20-12-4/h57-66,77-80H,9-56H2,1-8H3,(H,73,86)(H,74,85)
InChIKeyPYNFCLQWRFUOIQ-UHFFFAOYSA-N
XLogP12.64
TPSA250.80 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds62
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001281.89
LogP ≤ 512.64
H-Bond Donors ≤ 56
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-ethylhexyl 7-[4-[5-[4-[bis[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]-6-hydroxyheptanoate with MolForge

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Related Compounds

2-[5-[2-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]ethyl]-3,6-dioxopiperazin-2-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 153315865
(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-ethylbutyl 9-[[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]-(3-sulfanylpropyl)amino]-8-hydroxynonanoate
CID 170189691
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
2-hexyldecyl 6-[2-hydroxybutyl(propyl)amino]hexanoate
CID 171074049
(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
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
2-decyltetradecyl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-[5-(2-decyltetradecoxy)-5-oxopentyl]amino]butyl]amino]pentanoate
CID 172572388
2-ethylhexyl 8-[3-(2-hydroxyoctyl)oxiran-2-yl]octanoate
CID 159360050
bis(2-ethylhexyl) nonanedioate
CID 7642
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 7-[4-[5-[4-[bis[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]-6-hydroxyheptanoate?
The IUPAC name of 2-ethylhexyl 7-[4-[5-[4-[bis[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]-6-hydroxyheptanoate (CID 171080433) is 2-ethylhexyl 7-[4-[5-[4-[bis[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]-6-hydroxyheptanoate.
What is the SMILES notation for 2-ethylhexyl 7-[4-[5-[4-[bis[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]-6-hydroxyheptanoate?
The canonical SMILES for 2-ethylhexyl 7-[4-[5-[4-[bis[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]-6-hydroxyheptanoate is CCCCC(CC)COC(=O)CCCCC(O)CN(CCCCC1NC(=O)C(CCCCN(CC(O)CCCCC(=O)OCC(CC)CCCC)CC(O)CCCCC(=O)OCC(CC)CCCC)NC1=O)CC(O)CCCCC(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 7-[4-[5-[4-[bis[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]-6-hydroxyheptanoate?
The InChIKey is PYNFCLQWRFUOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H136N4O14/c1-9-17-33-57(13-5)53-87-67(81)43-25-21-37-61(77)49-75(50-62(78)38-22-26-44-68(82)88-54-58(14-6)34-18-10-2)47-31-29-41-65-71(85)74-66(72(86)73-65)42-30-32-48-76(51-63(79)39-23-27-45-69(83)89-55-59(15-7)35-19-11-3)52-64(80)40-24-28-46-70(84)90-56-60(16-8)36-20-12-4/h57-66,77-80H,9-56H2,1-8H3,(H,73,86)(H,74,85).
What are the key properties of 2-ethylhexyl 7-[4-[5-[4-[bis[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]-6-hydroxyheptanoate?
2-ethylhexyl 7-[4-[5-[4-[bis[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]-6-hydroxyheptanoate has a molecular weight of 1281.89 g/mol, XLogP of 12.64, 62 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 7-[4-[5-[4-[bis[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]-6-hydroxyheptanoate is sourced from PubChem (CID 171080433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).