[9-[[(2R)-1-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-3-[[(2R)-3-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-2-(3-octanoyloxypropanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-9-oxononyl] octanoate

C60H118N8O10S2 — CID 164788296

IUPAC[9-[[(2R)-1-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-3-[[(2R)-3-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-2-(3-octanoyloxypropanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-9-oxononyl] octanoate
SMILESCCCCCCCC(=O)OCCCCCCCCC(=O)N[C@@H](CSSC[C@H](NC(=O)CCOC(=O)CCCCCCC)C(=O)OC(C)CN(CCCN(C)C)CCCN(C)C)C(=O)OC(C)CN(CCCN(C)C)CCCN(C)C
InChIInChI=1S/C60H118N8O10S2/c1-13-15-17-21-26-34-57(71)75-45-28-24-20-19-23-25-33-55(69)61-53(59(73)77-51(3)47-67(41-29-37-63(5)6)42-30-38-64(7)8)49-79-80-50-54(62-56(70)36-46-76-58(72)35-27-22-18-16-14-2)60(74)78-52(4)48-68(43-31-39-65(9)10)44-32-40-66(11)12/h51-54H,13-50H2,1-12H3,(H,61,69)(H,62,70)/t51?,52?,53-,54-/m0/s1
InChIKeyJZHDWRACRVFICZ-HUSFHONJSA-N
MW1175.78 g/mol
LogP8.54
Rot. Bonds55

About [9-[[(2R)-1-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-3-[[(2R)-3-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-2-(3-octanoyloxypropanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-9-oxononyl] octanoate

[9-[[(2R)-1-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-3-[[(2R)-3-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-2-(3-octanoyloxypropanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-9-oxononyl] octanoate (PubChem CID 164788296) has the molecular formula C60H118N8O10S2 and a molecular weight of 1175.78 g/mol. Its IUPAC name is [9-[[(2R)-1-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-3-[[(2R)-3-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-2-(3-octanoyloxypropanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-9-oxononyl] octanoate.

Molecular Properties

Compound Name[9-[[(2R)-1-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-3-[[(2R)-3-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-2-(3-octanoyloxypropanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-9-oxononyl] octanoate
PubChem CID164788296
Molecular FormulaC60H118N8O10S2
Molecular Weight1175.78 g/mol
Exact Mass1174.84
IUPAC Name[9-[[(2R)-1-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-3-[[(2R)-3-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-2-(3-octanoyloxypropanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-9-oxononyl] octanoate
SMILESCCCCCCCC(=O)OCCCCCCCCC(=O)N[C@@H](CSSC[C@H](NC(=O)CCOC(=O)CCCCCCC)C(=O)OC(C)CN(CCCN(C)C)CCCN(C)C)C(=O)OC(C)CN(CCCN(C)C)CCCN(C)C
InChIInChI=1S/C60H118N8O10S2/c1-13-15-17-21-26-34-57(71)75-45-28-24-20-19-23-25-33-55(69)61-53(59(73)77-51(3)47-67(41-29-37-63(5)6)42-30-38-64(7)8)49-79-80-50-54(62-56(70)36-46-76-58(72)35-27-22-18-16-14-2)60(74)78-52(4)48-68(43-31-39-65(9)10)44-32-40-66(11)12/h51-54H,13-50H2,1-12H3,(H,61,69)(H,62,70)/t51?,52?,53-,54-/m0/s1
InChIKeyJZHDWRACRVFICZ-HUSFHONJSA-N
XLogP8.54
TPSA182.84 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds55
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.78
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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 [9-[[(2R)-1-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-3-[[(2R)-3-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-2-(3-octanoyloxypropanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-9-oxononyl] octanoate with MolForge

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Related Compounds

[9-[[(2R)-1-[3-(dimethylamino)propoxy]-3-[[(2R)-3-[3-(dimethylamino)propoxy]-2-(3-octanoyloxypropanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-9-oxononyl] octanoate
CID 164788307
[9-[[(2R)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-[[(2R)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-(3-octanoyloxypropanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-9-oxononyl] octanoate
CID 164788306
2-propoxyethyl 8-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxycarbonylamino]octanoate
CID 160861355
ethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate
CID 172748078
2-[3-[3-(dimethylamino)propyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate
CID 171658720
bis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate
CID 141442579
heptadecan-9-yl 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 177335784
dodecyl 3-(dimethylamino)propanoate
CID 11483031
nonyl 8-[[4-(methylamino)-4-oxobutyl]-octylamino]octanoate
CID 166798426
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[5-(methylamino)-5-oxopentyl]amino]octanoate
CID 162259927
nonyl 5-(octan-2-ylamino)-5-oxopentanoate
CID 91709301
undecyl 5-(octan-2-ylamino)-5-oxopentanoate
CID 91709435

Frequently Asked Questions

What is the IUPAC name of [9-[[(2R)-1-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-3-[[(2R)-3-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-2-(3-octanoyloxypropanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-9-oxononyl] octanoate?
The IUPAC name of [9-[[(2R)-1-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-3-[[(2R)-3-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-2-(3-octanoyloxypropanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-9-oxononyl] octanoate (CID 164788296) is [9-[[(2R)-1-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-3-[[(2R)-3-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-2-(3-octanoyloxypropanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-9-oxononyl] octanoate.
What is the SMILES notation for [9-[[(2R)-1-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-3-[[(2R)-3-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-2-(3-octanoyloxypropanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-9-oxononyl] octanoate?
The canonical SMILES for [9-[[(2R)-1-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-3-[[(2R)-3-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-2-(3-octanoyloxypropanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-9-oxononyl] octanoate is CCCCCCCC(=O)OCCCCCCCCC(=O)N[C@@H](CSSC[C@H](NC(=O)CCOC(=O)CCCCCCC)C(=O)OC(C)CN(CCCN(C)C)CCCN(C)C)C(=O)OC(C)CN(CCCN(C)C)CCCN(C)C.
What is the InChIKey of [9-[[(2R)-1-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-3-[[(2R)-3-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-2-(3-octanoyloxypropanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-9-oxononyl] octanoate?
The InChIKey is JZHDWRACRVFICZ-HUSFHONJSA-N. The full InChI is InChI=1S/C60H118N8O10S2/c1-13-15-17-21-26-34-57(71)75-45-28-24-20-19-23-25-33-55(69)61-53(59(73)77-51(3)47-67(41-29-37-63(5)6)42-30-38-64(7)8)49-79-80-50-54(62-56(70)36-46-76-58(72)35-27-22-18-16-14-2)60(74)78-52(4)48-68(43-31-39-65(9)10)44-32-40-66(11)12/h51-54H,13-50H2,1-12H3,(H,61,69)(H,62,70)/t51?,52?,53-,54-/m0/s1.
What are the key properties of [9-[[(2R)-1-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-3-[[(2R)-3-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-2-(3-octanoyloxypropanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-9-oxononyl] octanoate?
[9-[[(2R)-1-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-3-[[(2R)-3-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-2-(3-octanoyloxypropanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-9-oxononyl] octanoate has a molecular weight of 1175.78 g/mol, XLogP of 8.54, 55 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[[(2R)-1-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-3-[[(2R)-3-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-2-(3-octanoyloxypropanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-9-oxononyl] octanoate is sourced from PubChem (CID 164788296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).