2-[[(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoyl]amino]ethyl [(2R)-3-[(3R)-3-methoxydecoxy]-2-(tetradecanoylamino)propyl] hydrogen phosphate

C47H83N4O9P — CID 58283850

IUPAC2-[[(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoyl]amino]ethyl [(2R)-3-[(3R)-3-methoxydecoxy]-2-(tetradecanoylamino)propyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCC(=O)N[C@H](COCC[C@@H](CCCCCCC)OC)COP(=O)(O)OCCNC(=O)[C@@H](NC(=O)CCc1c[nH]c2ccccc12)[C@@H](C)CC
InChIInChI=1S/C47H83N4O9P/c1-6-9-11-13-14-15-16-17-18-20-22-28-44(52)50-40(36-58-33-31-41(57-5)25-21-19-12-10-7-2)37-60-61(55,56)59-34-32-48-47(54)46(38(4)8-3)51-45(53)30-29-39-35-49-43-27-24-23-26-42(39)43/h23-24,26-27,35,38,40-41,46,49H,6-22,25,28-34,36-37H2,1-5H3,(H,48,54)(H,50,52)(H,51,53)(H,55,56)/t38-,40+,41+,46-/m0/s1
InChIKeyYICJRLNXUDINKR-TUUGUPIMSA-N
MW879.17 g/mol
LogP9.85
Rot. Bonds39

About 2-[[(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoyl]amino]ethyl [(2R)-3-[(3R)-3-methoxydecoxy]-2-(tetradecanoylamino)propyl] hydrogen phosphate

2-[[(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoyl]amino]ethyl [(2R)-3-[(3R)-3-methoxydecoxy]-2-(tetradecanoylamino)propyl] hydrogen phosphate (PubChem CID 58283850) has the molecular formula C47H83N4O9P and a molecular weight of 879.17 g/mol. Its IUPAC name is 2-[[(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoyl]amino]ethyl [(2R)-3-[(3R)-3-methoxydecoxy]-2-(tetradecanoylamino)propyl] hydrogen phosphate.

Molecular Properties

Compound Name2-[[(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoyl]amino]ethyl [(2R)-3-[(3R)-3-methoxydecoxy]-2-(tetradecanoylamino)propyl] hydrogen phosphate
PubChem CID58283850
Molecular FormulaC47H83N4O9P
Molecular Weight879.17 g/mol
Exact Mass878.59
IUPAC Name2-[[(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoyl]amino]ethyl [(2R)-3-[(3R)-3-methoxydecoxy]-2-(tetradecanoylamino)propyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCC(=O)N[C@H](COCC[C@@H](CCCCCCC)OC)COP(=O)(O)OCCNC(=O)[C@@H](NC(=O)CCc1c[nH]c2ccccc12)[C@@H](C)CC
InChIInChI=1S/C47H83N4O9P/c1-6-9-11-13-14-15-16-17-18-20-22-28-44(52)50-40(36-58-33-31-41(57-5)25-21-19-12-10-7-2)37-60-61(55,56)59-34-32-48-47(54)46(38(4)8-3)51-45(53)30-29-39-35-49-43-27-24-23-26-42(39)43/h23-24,26-27,35,38,40-41,46,49H,6-22,25,28-34,36-37H2,1-5H3,(H,48,54)(H,50,52)(H,51,53)(H,55,56)/t38-,40+,41+,46-/m0/s1
InChIKeyYICJRLNXUDINKR-TUUGUPIMSA-N
XLogP9.85
TPSA177.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.17
LogP ≤ 59.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoyl]amino]ethyl [(2R)-3-[(3R)-3-methoxydecoxy]-2-(tetradecanoylamino)propyl] hydrogen phosphate with MolForge

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Related Compounds

[(3R)-1-[(2R)-3-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 25158820
3-[[2-(dodecanoylamino)-3-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxypropanoyl]amino]propyl hexadecanoate
CID 58841958
3-[[(2S)-2-(hexadecanoylamino)-3-[hydroxy-[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxypropanoyl]amino]propyl dodecanoate
CID 25153526
[(6S)-6-(dodecanoylamino)-7-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-5-oxoheptyl] acetate;[(2S)-7-hydroxy-2-(icosanoylamino)-3-oxooctyl] 2-[[(2S,3S)-3-methyl-2-[[2-(5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]ethyl hydrogen phosphate
CID 123693881
[(3R)-1-[(2R)-3-[2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 11528310
[(3R)-1-[(2R)-3-[2-[[2-[2-[[(2R)-3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate
CID 90806500
disodium;1-[(2R)-3-[2-[2-[[(2R)-3-(3-dodecanoyloxydecoxy)-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl dodecanoate;hydride
CID 160697749
(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid
CID 7094652
[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 58455591
[(3R)-1-[(2S)-3-[[(2S)-2-[[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-sulfooxypropanoyl]amino]-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 25153941
(2S)-2-[3-(1H-indol-3-yl)propanoylamino]-N-propylpropanamide
CID 27860985
3-(1H-indol-3-yl)-N-(1-methoxypropan-2-yl)propanamide
CID 18074487

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoyl]amino]ethyl [(2R)-3-[(3R)-3-methoxydecoxy]-2-(tetradecanoylamino)propyl] hydrogen phosphate?
The IUPAC name of 2-[[(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoyl]amino]ethyl [(2R)-3-[(3R)-3-methoxydecoxy]-2-(tetradecanoylamino)propyl] hydrogen phosphate (CID 58283850) is 2-[[(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoyl]amino]ethyl [(2R)-3-[(3R)-3-methoxydecoxy]-2-(tetradecanoylamino)propyl] hydrogen phosphate.
What is the SMILES notation for 2-[[(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoyl]amino]ethyl [(2R)-3-[(3R)-3-methoxydecoxy]-2-(tetradecanoylamino)propyl] hydrogen phosphate?
The canonical SMILES for 2-[[(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoyl]amino]ethyl [(2R)-3-[(3R)-3-methoxydecoxy]-2-(tetradecanoylamino)propyl] hydrogen phosphate is CCCCCCCCCCCCCC(=O)N[C@H](COCC[C@@H](CCCCCCC)OC)COP(=O)(O)OCCNC(=O)[C@@H](NC(=O)CCc1c[nH]c2ccccc12)[C@@H](C)CC.
What is the InChIKey of 2-[[(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoyl]amino]ethyl [(2R)-3-[(3R)-3-methoxydecoxy]-2-(tetradecanoylamino)propyl] hydrogen phosphate?
The InChIKey is YICJRLNXUDINKR-TUUGUPIMSA-N. The full InChI is InChI=1S/C47H83N4O9P/c1-6-9-11-13-14-15-16-17-18-20-22-28-44(52)50-40(36-58-33-31-41(57-5)25-21-19-12-10-7-2)37-60-61(55,56)59-34-32-48-47(54)46(38(4)8-3)51-45(53)30-29-39-35-49-43-27-24-23-26-42(39)43/h23-24,26-27,35,38,40-41,46,49H,6-22,25,28-34,36-37H2,1-5H3,(H,48,54)(H,50,52)(H,51,53)(H,55,56)/t38-,40+,41+,46-/m0/s1.
What are the key properties of 2-[[(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoyl]amino]ethyl [(2R)-3-[(3R)-3-methoxydecoxy]-2-(tetradecanoylamino)propyl] hydrogen phosphate?
2-[[(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoyl]amino]ethyl [(2R)-3-[(3R)-3-methoxydecoxy]-2-(tetradecanoylamino)propyl] hydrogen phosphate has a molecular weight of 879.17 g/mol, XLogP of 9.85, 39 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoyl]amino]ethyl [(2R)-3-[(3R)-3-methoxydecoxy]-2-(tetradecanoylamino)propyl] hydrogen phosphate is sourced from PubChem (CID 58283850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).