3-[[(2S)-2-(hexadecanoylamino)-3-[hydroxy-[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxypropanoyl]amino]propyl dodecanoate

C51H88N5O10P — CID 25153526

IUPAC3-[[(2S)-2-(hexadecanoylamino)-3-[hydroxy-[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxypropanoyl]amino]propyl dodecanoate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCNC(=O)[C@@H](NC(=O)c1c[nH]c2ccccc12)[C@@H](C)CC)C(=O)NCCCOC(=O)CCCCCCCCCCC
InChIInChI=1S/C51H88N5O10P/c1-5-8-10-12-14-16-17-18-19-21-22-24-26-33-46(57)55-45(50(60)52-35-30-37-64-47(58)34-27-25-23-20-15-13-11-9-6-2)40-66-67(62,63)65-38-36-53-51(61)48(41(4)7-3)56-49(59)43-39-54-44-32-29-28-31-42(43)44/h28-29,31-32,39,41,45,48,54H,5-27,30,33-38,40H2,1-4H3,(H,52,60)(H,53,61)(H,55,57)(H,56,59)(H,62,63)/t41-,45-,48-/m0/s1
InChIKeyIAGVLZZKJBQUQD-LNNOWNKCSA-N
MW962.26 g/mol
LogP10.50
Rot. Bonds42

About 3-[[(2S)-2-(hexadecanoylamino)-3-[hydroxy-[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxypropanoyl]amino]propyl dodecanoate

3-[[(2S)-2-(hexadecanoylamino)-3-[hydroxy-[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxypropanoyl]amino]propyl dodecanoate (PubChem CID 25153526) has the molecular formula C51H88N5O10P and a molecular weight of 962.26 g/mol. Its IUPAC name is 3-[[(2S)-2-(hexadecanoylamino)-3-[hydroxy-[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxypropanoyl]amino]propyl dodecanoate.

Molecular Properties

Compound Name3-[[(2S)-2-(hexadecanoylamino)-3-[hydroxy-[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxypropanoyl]amino]propyl dodecanoate
PubChem CID25153526
Molecular FormulaC51H88N5O10P
Molecular Weight962.26 g/mol
Exact Mass961.63
IUPAC Name3-[[(2S)-2-(hexadecanoylamino)-3-[hydroxy-[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxypropanoyl]amino]propyl dodecanoate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCNC(=O)[C@@H](NC(=O)c1c[nH]c2ccccc12)[C@@H](C)CC)C(=O)NCCCOC(=O)CCCCCCCCCCC
InChIInChI=1S/C51H88N5O10P/c1-5-8-10-12-14-16-17-18-19-21-22-24-26-33-46(57)55-45(50(60)52-35-30-37-64-47(58)34-27-25-23-20-15-13-11-9-6-2)40-66-67(62,63)65-38-36-53-51(61)48(41(4)7-3)56-49(59)43-39-54-44-32-29-28-31-42(43)44/h28-29,31-32,39,41,45,48,54H,5-27,30,33-38,40H2,1-4H3,(H,52,60)(H,53,61)(H,55,57)(H,56,59)(H,62,63)/t41-,45-,48-/m0/s1
InChIKeyIAGVLZZKJBQUQD-LNNOWNKCSA-N
XLogP10.50
TPSA214.25 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.26
LogP ≤ 510.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
[(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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]propyl hexadecanoate
CID 58842032
[(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
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
[(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
[3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate
CID 165227474
[3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] heptanoate
CID 165219747
[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-[[(2S)-2-(hexadecanoylamino)-3-[hydroxy-[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxypropanoyl]amino]propyl dodecanoate?
The IUPAC name of 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) is 3-[[(2S)-2-(hexadecanoylamino)-3-[hydroxy-[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxypropanoyl]amino]propyl dodecanoate.
What is the SMILES notation for 3-[[(2S)-2-(hexadecanoylamino)-3-[hydroxy-[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxypropanoyl]amino]propyl dodecanoate?
The canonical SMILES for 3-[[(2S)-2-(hexadecanoylamino)-3-[hydroxy-[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxypropanoyl]amino]propyl dodecanoate is CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCNC(=O)[C@@H](NC(=O)c1c[nH]c2ccccc12)[C@@H](C)CC)C(=O)NCCCOC(=O)CCCCCCCCCCC.
What is the InChIKey of 3-[[(2S)-2-(hexadecanoylamino)-3-[hydroxy-[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxypropanoyl]amino]propyl dodecanoate?
The InChIKey is IAGVLZZKJBQUQD-LNNOWNKCSA-N. The full InChI is InChI=1S/C51H88N5O10P/c1-5-8-10-12-14-16-17-18-19-21-22-24-26-33-46(57)55-45(50(60)52-35-30-37-64-47(58)34-27-25-23-20-15-13-11-9-6-2)40-66-67(62,63)65-38-36-53-51(61)48(41(4)7-3)56-49(59)43-39-54-44-32-29-28-31-42(43)44/h28-29,31-32,39,41,45,48,54H,5-27,30,33-38,40H2,1-4H3,(H,52,60)(H,53,61)(H,55,57)(H,56,59)(H,62,63)/t41-,45-,48-/m0/s1.
What are the key properties of 3-[[(2S)-2-(hexadecanoylamino)-3-[hydroxy-[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxypropanoyl]amino]propyl dodecanoate?
3-[[(2S)-2-(hexadecanoylamino)-3-[hydroxy-[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxypropanoyl]amino]propyl dodecanoate has a molecular weight of 962.26 g/mol, XLogP of 10.50, 42 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(hexadecanoylamino)-3-[hydroxy-[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxypropanoyl]amino]propyl dodecanoate is sourced from PubChem (CID 25153526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).