[(3R)-1-[(4-diphenoxyphosphoryloxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-1-oxotetradecan-3-yl] dodecanoate

C49H72NO9P — CID 67493901

IUPAC[(3R)-1-[(4-diphenoxyphosphoryloxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-1-oxotetradecan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NC(CCOP(=O)(Oc1ccccc1)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C49H72NO9P/c1-3-5-7-9-11-13-15-17-24-36-45(57-48(52)37-29-18-16-14-12-10-8-6-4-2)40-47(51)50-46(49(53)55-41-42-30-22-19-23-31-42)38-39-56-60(54,58-43-32-25-20-26-33-43)59-44-34-27-21-28-35-44/h19-23,25-28,30-35,45-46H,3-18,24,29,36-41H2,1-2H3,(H,50,51)/t45-,46?/m1/s1
InChIKeyILFFIJKSQULGAJ-ODYCNIDGSA-N
MW850.09 g/mol
LogP13.03
Rot. Bonds35

About [(3R)-1-[(4-diphenoxyphosphoryloxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-1-oxotetradecan-3-yl] dodecanoate

[(3R)-1-[(4-diphenoxyphosphoryloxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-1-oxotetradecan-3-yl] dodecanoate (PubChem CID 67493901) has the molecular formula C49H72NO9P and a molecular weight of 850.09 g/mol. Its IUPAC name is [(3R)-1-[(4-diphenoxyphosphoryloxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-1-oxotetradecan-3-yl] dodecanoate.

Molecular Properties

Compound Name[(3R)-1-[(4-diphenoxyphosphoryloxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-1-oxotetradecan-3-yl] dodecanoate
PubChem CID67493901
Molecular FormulaC49H72NO9P
Molecular Weight850.09 g/mol
Exact Mass849.49
IUPAC Name[(3R)-1-[(4-diphenoxyphosphoryloxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-1-oxotetradecan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NC(CCOP(=O)(Oc1ccccc1)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C49H72NO9P/c1-3-5-7-9-11-13-15-17-24-36-45(57-48(52)37-29-18-16-14-12-10-8-6-4-2)40-47(51)50-46(49(53)55-41-42-30-22-19-23-31-42)38-39-56-60(54,58-43-32-25-20-26-33-43)59-44-34-27-21-28-35-44/h19-23,25-28,30-35,45-46H,3-18,24,29,36-41H2,1-2H3,(H,50,51)/t45-,46?/m1/s1
InChIKeyILFFIJKSQULGAJ-ODYCNIDGSA-N
XLogP13.03
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds35
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.09
LogP ≤ 513.03
H-Bond Donors ≤ 51
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

[(3R)-1-[[4-diphenoxyphosphoryloxy-1-oxo-1-[5-[1-[[(3R)-3-phenylmethoxytetradecanoyl]amino]hept-6-enylamino]pentoxy]butan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
CID 142656141
dibenzyl (2R)-2-[[(2R,3S)-2-(3-hexadecanoyloxyoctadecanoylamino)-3-hydroxybutanoyl]amino]pentanedioate
CID 88670315
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
[1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]tetradecan-3-yl] 14-methylpentadecanoate
CID 139697909
[1-[(1-hydroxy-3-phenylmethoxypropan-2-yl)amino]-1-oxotetradecan-3-yl] tetradecanoate
CID 22053231
[(2R)-3-diphenoxyphosphoryloxy-2-octanoyloxypropyl] octanoate
CID 165342805
benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764013
[(2R,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-[(2S)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-oxo-3-phenylmethoxypropoxy]-3-(2,2,2-trichloroethoxycarbonylamino)-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate
CID 54423009
benzyl 6-amino-2-(hexanoylamino)hexanoate
CID 174928987
[(2R,3S,4R,5S,6R)-3-diphenoxyphosphoryloxy-2-(methoxymethyl)-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 101127311
4-[[3-diphenoxyphosphoryloxy-6-phenylmethoxy-4-tetradecanoyloxy-5-(3-tetradecanoyloxytetradecanoylamino)oxan-2-yl]methoxy]-4-oxobutanoic acid
CID 78076211
benzyl 12-methoxyoctadecanoate
CID 174381311

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(4-diphenoxyphosphoryloxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-1-oxotetradecan-3-yl] dodecanoate?
The IUPAC name of [(3R)-1-[(4-diphenoxyphosphoryloxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-1-oxotetradecan-3-yl] dodecanoate (CID 67493901) is [(3R)-1-[(4-diphenoxyphosphoryloxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-1-oxotetradecan-3-yl] dodecanoate.
What is the SMILES notation for [(3R)-1-[(4-diphenoxyphosphoryloxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-1-oxotetradecan-3-yl] dodecanoate?
The canonical SMILES for [(3R)-1-[(4-diphenoxyphosphoryloxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-1-oxotetradecan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NC(CCOP(=O)(Oc1ccccc1)Oc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of [(3R)-1-[(4-diphenoxyphosphoryloxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-1-oxotetradecan-3-yl] dodecanoate?
The InChIKey is ILFFIJKSQULGAJ-ODYCNIDGSA-N. The full InChI is InChI=1S/C49H72NO9P/c1-3-5-7-9-11-13-15-17-24-36-45(57-48(52)37-29-18-16-14-12-10-8-6-4-2)40-47(51)50-46(49(53)55-41-42-30-22-19-23-31-42)38-39-56-60(54,58-43-32-25-20-26-33-43)59-44-34-27-21-28-35-44/h19-23,25-28,30-35,45-46H,3-18,24,29,36-41H2,1-2H3,(H,50,51)/t45-,46?/m1/s1.
What are the key properties of [(3R)-1-[(4-diphenoxyphosphoryloxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-1-oxotetradecan-3-yl] dodecanoate?
[(3R)-1-[(4-diphenoxyphosphoryloxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-1-oxotetradecan-3-yl] dodecanoate has a molecular weight of 850.09 g/mol, XLogP of 13.03, 35 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(4-diphenoxyphosphoryloxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-1-oxotetradecan-3-yl] dodecanoate is sourced from PubChem (CID 67493901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).