butyl 9-[4-[2-[4-[2-[4-[bis[7-(2-ethylbutoxy)-2-hydroxy-7-oxoheptyl]amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]butyl-(9-butoxy-2-hydroxy-9-oxononyl)amino]-8-hydroxynonanoate

C68H130N4O14S2 — CID 166078478

IUPACbutyl 9-[4-[2-[4-[2-[4-[bis[7-(2-ethylbutoxy)-2-hydroxy-7-oxoheptyl]amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]butyl-(9-butoxy-2-hydroxy-9-oxononyl)amino]-8-hydroxynonanoate
SMILESCCCCOC(=O)CCCCCCC(O)CN(CCCCSSCCN1CCN(CCOC(=O)CCCN(CC(O)CCCCC(=O)OCC(CC)CC)CC(O)CCCCC(=O)OCC(CC)CC)CC1)CC(O)CCCCCCC(=O)OCCCC
InChIInChI=1S/C68H130N4O14S2/c1-7-13-47-82-64(77)34-21-17-15-19-30-60(73)52-71(53-61(74)31-20-16-18-22-35-65(78)83-48-14-8-2)39-27-28-50-87-88-51-46-70-43-41-69(42-44-70)45-49-84-66(79)38-29-40-72(54-62(75)32-23-25-36-67(80)85-56-58(9-3)10-4)55-63(76)33-24-26-37-68(81)86-57-59(11-5)12-6/h58-63,73-76H,7-57H2,1-6H3
InChIKeyVHWIHKOSDPJWGX-UHFFFAOYSA-N
MW1291.94 g/mol
LogP11.58
Rot. Bonds62

About butyl 9-[4-[2-[4-[2-[4-[bis[7-(2-ethylbutoxy)-2-hydroxy-7-oxoheptyl]amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]butyl-(9-butoxy-2-hydroxy-9-oxononyl)amino]-8-hydroxynonanoate

butyl 9-[4-[2-[4-[2-[4-[bis[7-(2-ethylbutoxy)-2-hydroxy-7-oxoheptyl]amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]butyl-(9-butoxy-2-hydroxy-9-oxononyl)amino]-8-hydroxynonanoate (PubChem CID 166078478) has the molecular formula C68H130N4O14S2 and a molecular weight of 1291.94 g/mol. Its IUPAC name is butyl 9-[4-[2-[4-[2-[4-[bis[7-(2-ethylbutoxy)-2-hydroxy-7-oxoheptyl]amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]butyl-(9-butoxy-2-hydroxy-9-oxononyl)amino]-8-hydroxynonanoate.

Molecular Properties

Compound Namebutyl 9-[4-[2-[4-[2-[4-[bis[7-(2-ethylbutoxy)-2-hydroxy-7-oxoheptyl]amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]butyl-(9-butoxy-2-hydroxy-9-oxononyl)amino]-8-hydroxynonanoate
PubChem CID166078478
Molecular FormulaC68H130N4O14S2
Molecular Weight1291.94 g/mol
Exact Mass1290.90
IUPAC Namebutyl 9-[4-[2-[4-[2-[4-[bis[7-(2-ethylbutoxy)-2-hydroxy-7-oxoheptyl]amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]butyl-(9-butoxy-2-hydroxy-9-oxononyl)amino]-8-hydroxynonanoate
SMILESCCCCOC(=O)CCCCCCC(O)CN(CCCCSSCCN1CCN(CCOC(=O)CCCN(CC(O)CCCCC(=O)OCC(CC)CC)CC(O)CCCCC(=O)OCC(CC)CC)CC1)CC(O)CCCCCCC(=O)OCCCC
InChIInChI=1S/C68H130N4O14S2/c1-7-13-47-82-64(77)34-21-17-15-19-30-60(73)52-71(53-61(74)31-20-16-18-22-35-65(78)83-48-14-8-2)39-27-28-50-87-88-51-46-70-43-41-69(42-44-70)45-49-84-66(79)38-29-40-72(54-62(75)32-23-25-36-67(80)85-56-58(9-3)10-4)55-63(76)33-24-26-37-68(81)86-57-59(11-5)12-6/h58-63,73-76H,7-57H2,1-6H3
InChIKeyVHWIHKOSDPJWGX-UHFFFAOYSA-N
XLogP11.58
TPSA225.38 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds62
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001291.94
LogP ≤ 511.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze butyl 9-[4-[2-[4-[2-[4-[bis[7-(2-ethylbutoxy)-2-hydroxy-7-oxoheptyl]amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]butyl-(9-butoxy-2-hydroxy-9-oxononyl)amino]-8-hydroxynonanoate with MolForge

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Related Compounds

2-ethylbutyl 9-[3-[2-[4-[2-[4-[bis(2-hydroxy-6-oxo-6-pentan-3-yloxyhexyl)amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]propyl-[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]amino]-8-hydroxynonanoate
CID 170189688
2-[4-[2-[4-[bis(2-hydroxytetradecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(Z,2R)-2-hydroxyoctadec-9-enyl]amino]pentanoate
CID 174190943
2-[4-[2-[4-[bis[(Z)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate
CID 170650309
2-[4-[2-[4-[bis[(2S,9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate
CID 174191595
pentan-3-yl 6-[4-[4-[4-[2-[4-[bis(2-hydroxydodecyl)amino]butanoyloxy]ethyl]piperazin-1-yl]butyldisulfanyl]butyl-(2-hydroxy-6-oxo-6-pentan-3-yloxyhexyl)amino]-5-hydroxyhexanoate
CID 176948986
pentan-3-yl 6-[3-[2-[4-[2-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]propyl-(2-hydroxy-6-oxo-6-pentan-3-yloxyhexyl)amino]-5-hydroxyhexanoate
CID 175785045
2-[4-[4-[4-[bis[(Z)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 166078336
2-[4-[2-[3-[bis[(Z)-2-hydroxyoctadec-9-enyl]amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 163292505
2-[4-[2-[4-[bis(2-hydroxydecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate
CID 174190986
2-[4-[2-[4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate
CID 170650343
2-[4-[2-[4-[bis[(9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate
CID 170650314
2-[4-[2-[4-[bis[(Z,2S)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate
CID 174190877

Frequently Asked Questions

What is the IUPAC name of butyl 9-[4-[2-[4-[2-[4-[bis[7-(2-ethylbutoxy)-2-hydroxy-7-oxoheptyl]amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]butyl-(9-butoxy-2-hydroxy-9-oxononyl)amino]-8-hydroxynonanoate?
The IUPAC name of butyl 9-[4-[2-[4-[2-[4-[bis[7-(2-ethylbutoxy)-2-hydroxy-7-oxoheptyl]amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]butyl-(9-butoxy-2-hydroxy-9-oxononyl)amino]-8-hydroxynonanoate (CID 166078478) is butyl 9-[4-[2-[4-[2-[4-[bis[7-(2-ethylbutoxy)-2-hydroxy-7-oxoheptyl]amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]butyl-(9-butoxy-2-hydroxy-9-oxononyl)amino]-8-hydroxynonanoate.
What is the SMILES notation for butyl 9-[4-[2-[4-[2-[4-[bis[7-(2-ethylbutoxy)-2-hydroxy-7-oxoheptyl]amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]butyl-(9-butoxy-2-hydroxy-9-oxononyl)amino]-8-hydroxynonanoate?
The canonical SMILES for butyl 9-[4-[2-[4-[2-[4-[bis[7-(2-ethylbutoxy)-2-hydroxy-7-oxoheptyl]amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]butyl-(9-butoxy-2-hydroxy-9-oxononyl)amino]-8-hydroxynonanoate is CCCCOC(=O)CCCCCCC(O)CN(CCCCSSCCN1CCN(CCOC(=O)CCCN(CC(O)CCCCC(=O)OCC(CC)CC)CC(O)CCCCC(=O)OCC(CC)CC)CC1)CC(O)CCCCCCC(=O)OCCCC.
What is the InChIKey of butyl 9-[4-[2-[4-[2-[4-[bis[7-(2-ethylbutoxy)-2-hydroxy-7-oxoheptyl]amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]butyl-(9-butoxy-2-hydroxy-9-oxononyl)amino]-8-hydroxynonanoate?
The InChIKey is VHWIHKOSDPJWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H130N4O14S2/c1-7-13-47-82-64(77)34-21-17-15-19-30-60(73)52-71(53-61(74)31-20-16-18-22-35-65(78)83-48-14-8-2)39-27-28-50-87-88-51-46-70-43-41-69(42-44-70)45-49-84-66(79)38-29-40-72(54-62(75)32-23-25-36-67(80)85-56-58(9-3)10-4)55-63(76)33-24-26-37-68(81)86-57-59(11-5)12-6/h58-63,73-76H,7-57H2,1-6H3.
What are the key properties of butyl 9-[4-[2-[4-[2-[4-[bis[7-(2-ethylbutoxy)-2-hydroxy-7-oxoheptyl]amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]butyl-(9-butoxy-2-hydroxy-9-oxononyl)amino]-8-hydroxynonanoate?
butyl 9-[4-[2-[4-[2-[4-[bis[7-(2-ethylbutoxy)-2-hydroxy-7-oxoheptyl]amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]butyl-(9-butoxy-2-hydroxy-9-oxononyl)amino]-8-hydroxynonanoate has a molecular weight of 1291.94 g/mol, XLogP of 11.58, 62 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 9-[4-[2-[4-[2-[4-[bis[7-(2-ethylbutoxy)-2-hydroxy-7-oxoheptyl]amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]butyl-(9-butoxy-2-hydroxy-9-oxononyl)amino]-8-hydroxynonanoate is sourced from PubChem (CID 166078478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).