3-[2-[[3-[2-[6-[[2-[[2-[(2-formamido-4-methylpentanoyl)amino]acetyl]amino]acetyl]amino]hexylamino]-2-oxoethoxy]-3-methylbutoxy]carbonylamino]ethoxy-hydroxyphosphoryl]oxypropyl octadecanoate

C48H91N6O14P — CID 123307291

IUPAC3-[2-[[3-[2-[6-[[2-[[2-[(2-formamido-4-methylpentanoyl)amino]acetyl]amino]acetyl]amino]hexylamino]-2-oxoethoxy]-3-methylbutoxy]carbonylamino]ethoxy-hydroxyphosphoryl]oxypropyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCOP(=O)(O)OCCNC(=O)OCCC(C)(C)OCC(=O)NCCCCCCNC(=O)CNC(=O)CNC(=O)C(CC(C)C)NC=O
InChIInChI=1S/C48H91N6O14P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-45(59)64-31-25-32-67-69(62,63)68-34-30-51-47(61)65-33-27-48(4,5)66-38-44(58)50-29-24-21-20-23-28-49-42(56)36-52-43(57)37-53-46(60)41(54-39-55)35-40(2)3/h39-41H,6-38H2,1-5H3,(H,49,56)(H,50,58)(H,51,61)(H,52,57)(H,53,60)(H,54,55)(H,62,63)
InChIKeyOTWDJDCUBNMXFZ-UHFFFAOYSA-N
MW1007.26 g/mol
LogP6.41
Rot. Bonds47

About 3-[2-[[3-[2-[6-[[2-[[2-[(2-formamido-4-methylpentanoyl)amino]acetyl]amino]acetyl]amino]hexylamino]-2-oxoethoxy]-3-methylbutoxy]carbonylamino]ethoxy-hydroxyphosphoryl]oxypropyl octadecanoate

3-[2-[[3-[2-[6-[[2-[[2-[(2-formamido-4-methylpentanoyl)amino]acetyl]amino]acetyl]amino]hexylamino]-2-oxoethoxy]-3-methylbutoxy]carbonylamino]ethoxy-hydroxyphosphoryl]oxypropyl octadecanoate (PubChem CID 123307291) has the molecular formula C48H91N6O14P and a molecular weight of 1007.26 g/mol. Its IUPAC name is 3-[2-[[3-[2-[6-[[2-[[2-[(2-formamido-4-methylpentanoyl)amino]acetyl]amino]acetyl]amino]hexylamino]-2-oxoethoxy]-3-methylbutoxy]carbonylamino]ethoxy-hydroxyphosphoryl]oxypropyl octadecanoate.

Molecular Properties

Compound Name3-[2-[[3-[2-[6-[[2-[[2-[(2-formamido-4-methylpentanoyl)amino]acetyl]amino]acetyl]amino]hexylamino]-2-oxoethoxy]-3-methylbutoxy]carbonylamino]ethoxy-hydroxyphosphoryl]oxypropyl octadecanoate
PubChem CID123307291
Molecular FormulaC48H91N6O14P
Molecular Weight1007.26 g/mol
Exact Mass1006.63
IUPAC Name3-[2-[[3-[2-[6-[[2-[[2-[(2-formamido-4-methylpentanoyl)amino]acetyl]amino]acetyl]amino]hexylamino]-2-oxoethoxy]-3-methylbutoxy]carbonylamino]ethoxy-hydroxyphosphoryl]oxypropyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCOP(=O)(O)OCCNC(=O)OCCC(C)(C)OCC(=O)NCCCCCCNC(=O)CNC(=O)CNC(=O)C(CC(C)C)NC=O
InChIInChI=1S/C48H91N6O14P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-45(59)64-31-25-32-67-69(62,63)68-34-30-51-47(61)65-33-27-48(4,5)66-38-44(58)50-29-24-21-20-23-28-49-42(56)36-52-43(57)37-53-46(60)41(54-39-55)35-40(2)3/h39-41H,6-38H2,1-5H3,(H,49,56)(H,50,58)(H,51,61)(H,52,57)(H,53,60)(H,54,55)(H,62,63)
InChIKeyOTWDJDCUBNMXFZ-UHFFFAOYSA-N
XLogP6.41
TPSA275.12 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds47
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001007.26
LogP ≤ 56.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-[2-[[3-[2-[6-[[2-[[2-[(2-formamido-4-methylpentanoyl)amino]acetyl]amino]acetyl]amino]hexylamino]-2-oxoethoxy]-3-methylbutoxy]carbonylamino]ethoxy-hydroxyphosphoryl]oxypropyl octadecanoate with MolForge

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Related Compounds

3-octadecoxypropyl N-[6-[[3-methyl-3-(3-methylbutoxy)butyl]amino]-6-oxohexyl]carbamate
CID 88586333
[2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] decanoate
CID 165193978
[2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] hexadecanoate
CID 165329267
[3-[2-(dodecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octanoate
CID 165335080
[2-hydroxy-3-[hydroxy-[2-(nonanoylamino)ethoxy]phosphoryl]oxypropyl] tricosanoate
CID 165320693
[3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate
CID 165275301
[2-hydroxy-3-[hydroxy-[2-(tetradecanoylamino)ethoxy]phosphoryl]oxypropyl] nonadecanoate
CID 165319622
[3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate
CID 165227474
[2-hydroxy-3-[hydroxy-[2-(nonadecanoylamino)ethoxy]phosphoryl]oxypropyl] henicosanoate
CID 165320749
[3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate
CID 165254954
[2-hydroxy-3-[hydroxy-[2-(undecanoylamino)ethoxy]phosphoryl]oxypropyl] tridecanoate
CID 165331925
[3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate
CID 165274703

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-[2-[6-[[2-[[2-[(2-formamido-4-methylpentanoyl)amino]acetyl]amino]acetyl]amino]hexylamino]-2-oxoethoxy]-3-methylbutoxy]carbonylamino]ethoxy-hydroxyphosphoryl]oxypropyl octadecanoate?
The IUPAC name of 3-[2-[[3-[2-[6-[[2-[[2-[(2-formamido-4-methylpentanoyl)amino]acetyl]amino]acetyl]amino]hexylamino]-2-oxoethoxy]-3-methylbutoxy]carbonylamino]ethoxy-hydroxyphosphoryl]oxypropyl octadecanoate (CID 123307291) is 3-[2-[[3-[2-[6-[[2-[[2-[(2-formamido-4-methylpentanoyl)amino]acetyl]amino]acetyl]amino]hexylamino]-2-oxoethoxy]-3-methylbutoxy]carbonylamino]ethoxy-hydroxyphosphoryl]oxypropyl octadecanoate.
What is the SMILES notation for 3-[2-[[3-[2-[6-[[2-[[2-[(2-formamido-4-methylpentanoyl)amino]acetyl]amino]acetyl]amino]hexylamino]-2-oxoethoxy]-3-methylbutoxy]carbonylamino]ethoxy-hydroxyphosphoryl]oxypropyl octadecanoate?
The canonical SMILES for 3-[2-[[3-[2-[6-[[2-[[2-[(2-formamido-4-methylpentanoyl)amino]acetyl]amino]acetyl]amino]hexylamino]-2-oxoethoxy]-3-methylbutoxy]carbonylamino]ethoxy-hydroxyphosphoryl]oxypropyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCCOP(=O)(O)OCCNC(=O)OCCC(C)(C)OCC(=O)NCCCCCCNC(=O)CNC(=O)CNC(=O)C(CC(C)C)NC=O.
What is the InChIKey of 3-[2-[[3-[2-[6-[[2-[[2-[(2-formamido-4-methylpentanoyl)amino]acetyl]amino]acetyl]amino]hexylamino]-2-oxoethoxy]-3-methylbutoxy]carbonylamino]ethoxy-hydroxyphosphoryl]oxypropyl octadecanoate?
The InChIKey is OTWDJDCUBNMXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H91N6O14P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-45(59)64-31-25-32-67-69(62,63)68-34-30-51-47(61)65-33-27-48(4,5)66-38-44(58)50-29-24-21-20-23-28-49-42(56)36-52-43(57)37-53-46(60)41(54-39-55)35-40(2)3/h39-41H,6-38H2,1-5H3,(H,49,56)(H,50,58)(H,51,61)(H,52,57)(H,53,60)(H,54,55)(H,62,63).
What are the key properties of 3-[2-[[3-[2-[6-[[2-[[2-[(2-formamido-4-methylpentanoyl)amino]acetyl]amino]acetyl]amino]hexylamino]-2-oxoethoxy]-3-methylbutoxy]carbonylamino]ethoxy-hydroxyphosphoryl]oxypropyl octadecanoate?
3-[2-[[3-[2-[6-[[2-[[2-[(2-formamido-4-methylpentanoyl)amino]acetyl]amino]acetyl]amino]hexylamino]-2-oxoethoxy]-3-methylbutoxy]carbonylamino]ethoxy-hydroxyphosphoryl]oxypropyl octadecanoate has a molecular weight of 1007.26 g/mol, XLogP of 6.41, 47 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-[2-[6-[[2-[[2-[(2-formamido-4-methylpentanoyl)amino]acetyl]amino]acetyl]amino]hexylamino]-2-oxoethoxy]-3-methylbutoxy]carbonylamino]ethoxy-hydroxyphosphoryl]oxypropyl octadecanoate is sourced from PubChem (CID 123307291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).