[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

C48H88N2O16S2 — CID 164788306

IUPAC[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
SMILESCCCCCCCC(=O)OCCCCCCCCC(=O)N[C@@H](CSSC[C@H](NC(=O)CCOC(=O)CCCCCCC)C(=O)OCCOCCOCCOC)C(=O)OCCOCCOCCOC
InChIInChI=1S/C48H88N2O16S2/c1-5-7-9-13-18-22-45(53)63-25-20-16-12-11-15-17-21-43(51)49-41(47(55)65-37-35-61-33-31-59-29-27-57-3)39-67-68-40-42(48(56)66-38-36-62-34-32-60-30-28-58-4)50-44(52)24-26-64-46(54)23-19-14-10-8-6-2/h41-42H,5-40H2,1-4H3,(H,49,51)(H,50,52)/t41-,42-/m0/s1
InChIKeyBXMSHKBRGWFDGM-COCZKOEFSA-N
MW1013.36 g/mol
LogP6.71
Rot. Bonds51

About [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

[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 (PubChem CID 164788306) has the molecular formula C48H88N2O16S2 and a molecular weight of 1013.36 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID164788306
Molecular FormulaC48H88N2O16S2
Molecular Weight1013.36 g/mol
Exact Mass1012.56
IUPAC Name[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
SMILESCCCCCCCC(=O)OCCCCCCCCC(=O)N[C@@H](CSSC[C@H](NC(=O)CCOC(=O)CCCCCCC)C(=O)OCCOCCOCCOC)C(=O)OCCOCCOCCOC
InChIInChI=1S/C48H88N2O16S2/c1-5-7-9-13-18-22-45(53)63-25-20-16-12-11-15-17-21-43(51)49-41(47(55)65-37-35-61-33-31-59-29-27-57-3)39-67-68-40-42(48(56)66-38-36-62-34-32-60-30-28-58-4)50-44(52)24-26-64-46(54)23-19-14-10-8-6-2/h41-42H,5-40H2,1-4H3,(H,49,51)(H,50,52)/t41-,42-/m0/s1
InChIKeyBXMSHKBRGWFDGM-COCZKOEFSA-N
XLogP6.71
TPSA218.78 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds51
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.36
LogP ≤ 56.71
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-[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 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
ethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate
CID 172748078
[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
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
didocosyl (2S)-2-(tetradecanoylamino)butanedioate
CID 141249623
4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate
CID 141442564
2-(2-methoxyethoxy)ethyl dodecanoate
CID 10990309
10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate
CID 91738078
octyl 4-(2-methoxyethoxy)butanoate
CID 121469621

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCCC(=O)OCCCCCCCCC(=O)N[C@@H](CSSC[C@H](NC(=O)CCOC(=O)CCCCCCC)C(=O)OCCOCCOCCOC)C(=O)OCCOCCOCCOC.
What is the InChIKey of [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?
The InChIKey is BXMSHKBRGWFDGM-COCZKOEFSA-N. The full InChI is InChI=1S/C48H88N2O16S2/c1-5-7-9-13-18-22-45(53)63-25-20-16-12-11-15-17-21-43(51)49-41(47(55)65-37-35-61-33-31-59-29-27-57-3)39-67-68-40-42(48(56)66-38-36-62-34-32-60-30-28-58-4)50-44(52)24-26-64-46(54)23-19-14-10-8-6-2/h41-42H,5-40H2,1-4H3,(H,49,51)(H,50,52)/t41-,42-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 1013.36 g/mol, XLogP of 6.71, 51 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 164788306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).