[(2R)-1-[[(2S,3S,4R)-16-methyl-1,3,4-tris(phenylmethoxy)heptadecan-2-yl]amino]-1-oxodocosan-2-yl] benzoate

C68H103NO6 — CID 10396279

IUPAC[(2R)-1-[[(2S,3S,4R)-16-methyl-1,3,4-tris(phenylmethoxy)heptadecan-2-yl]amino]-1-oxodocosan-2-yl] benzoate
SMILESCCCCCCCCCCCCCCCCCCCC[C@@H](OC(=O)c1ccccc1)C(=O)N[C@@H](COCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](CCCCCCCCCCCC(C)C)OCc1ccccc1
InChIInChI=1S/C68H103NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-27-42-53-65(75-68(71)62-50-39-31-40-51-62)67(70)69-63(57-72-54-59-44-33-28-34-45-59)66(74-56-61-48-37-30-38-49-61)64(73-55-60-46-35-29-36-47-60)52-41-26-23-21-18-19-22-25-32-43-58(2)3/h28-31,33-40,44-51,58,63-66H,4-27,32,41-43,52-57H2,1-3H3,(H,69,70)/t63-,64+,65+,66-/m0/s1
InChIKeyFFRBEBLGUAQDLX-IWIZUXLOSA-N
MW1030.57 g/mol
LogP18.46
Rot. Bonds47

About [(2R)-1-[[(2S,3S,4R)-16-methyl-1,3,4-tris(phenylmethoxy)heptadecan-2-yl]amino]-1-oxodocosan-2-yl] benzoate

[(2R)-1-[[(2S,3S,4R)-16-methyl-1,3,4-tris(phenylmethoxy)heptadecan-2-yl]amino]-1-oxodocosan-2-yl] benzoate (PubChem CID 10396279) has the molecular formula C68H103NO6 and a molecular weight of 1030.57 g/mol. Its IUPAC name is [(2R)-1-[[(2S,3S,4R)-16-methyl-1,3,4-tris(phenylmethoxy)heptadecan-2-yl]amino]-1-oxodocosan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S,3S,4R)-16-methyl-1,3,4-tris(phenylmethoxy)heptadecan-2-yl]amino]-1-oxodocosan-2-yl] benzoate
PubChem CID10396279
Molecular FormulaC68H103NO6
Molecular Weight1030.57 g/mol
Exact Mass1029.78
IUPAC Name[(2R)-1-[[(2S,3S,4R)-16-methyl-1,3,4-tris(phenylmethoxy)heptadecan-2-yl]amino]-1-oxodocosan-2-yl] benzoate
SMILESCCCCCCCCCCCCCCCCCCCC[C@@H](OC(=O)c1ccccc1)C(=O)N[C@@H](COCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](CCCCCCCCCCCC(C)C)OCc1ccccc1
InChIInChI=1S/C68H103NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-27-42-53-65(75-68(71)62-50-39-31-40-51-62)67(70)69-63(57-72-54-59-44-33-28-34-45-59)66(74-56-61-48-37-30-38-49-61)64(73-55-60-46-35-29-36-47-60)52-41-26-23-21-18-19-22-25-32-43-58(2)3/h28-31,33-40,44-51,58,63-66H,4-27,32,41-43,52-57H2,1-3H3,(H,69,70)/t63-,64+,65+,66-/m0/s1
InChIKeyFFRBEBLGUAQDLX-IWIZUXLOSA-N
XLogP18.46
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001030.57
LogP ≤ 518.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 18007087
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CID 163299917
(1-methoxy-1-oxoheptan-2-yl) benzoate
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CID 163299941
(2R)-2-phenylmethoxyoctadecanoic acid
CID 102498485
methyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-[(2S,3R)-3-phenylmethoxy-2-[[(2S)-2-phenylmethoxytetradecanoyl]amino]octadecoxy]oxane-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S,3S,4R)-16-methyl-1,3,4-tris(phenylmethoxy)heptadecan-2-yl]amino]-1-oxodocosan-2-yl] benzoate?
The IUPAC name of [(2R)-1-[[(2S,3S,4R)-16-methyl-1,3,4-tris(phenylmethoxy)heptadecan-2-yl]amino]-1-oxodocosan-2-yl] benzoate (CID 10396279) is [(2R)-1-[[(2S,3S,4R)-16-methyl-1,3,4-tris(phenylmethoxy)heptadecan-2-yl]amino]-1-oxodocosan-2-yl] benzoate.
What is the SMILES notation for [(2R)-1-[[(2S,3S,4R)-16-methyl-1,3,4-tris(phenylmethoxy)heptadecan-2-yl]amino]-1-oxodocosan-2-yl] benzoate?
The canonical SMILES for [(2R)-1-[[(2S,3S,4R)-16-methyl-1,3,4-tris(phenylmethoxy)heptadecan-2-yl]amino]-1-oxodocosan-2-yl] benzoate is CCCCCCCCCCCCCCCCCCCC[C@@H](OC(=O)c1ccccc1)C(=O)N[C@@H](COCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](CCCCCCCCCCCC(C)C)OCc1ccccc1.
What is the InChIKey of [(2R)-1-[[(2S,3S,4R)-16-methyl-1,3,4-tris(phenylmethoxy)heptadecan-2-yl]amino]-1-oxodocosan-2-yl] benzoate?
The InChIKey is FFRBEBLGUAQDLX-IWIZUXLOSA-N. The full InChI is InChI=1S/C68H103NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-27-42-53-65(75-68(71)62-50-39-31-40-51-62)67(70)69-63(57-72-54-59-44-33-28-34-45-59)66(74-56-61-48-37-30-38-49-61)64(73-55-60-46-35-29-36-47-60)52-41-26-23-21-18-19-22-25-32-43-58(2)3/h28-31,33-40,44-51,58,63-66H,4-27,32,41-43,52-57H2,1-3H3,(H,69,70)/t63-,64+,65+,66-/m0/s1.
What are the key properties of [(2R)-1-[[(2S,3S,4R)-16-methyl-1,3,4-tris(phenylmethoxy)heptadecan-2-yl]amino]-1-oxodocosan-2-yl] benzoate?
[(2R)-1-[[(2S,3S,4R)-16-methyl-1,3,4-tris(phenylmethoxy)heptadecan-2-yl]amino]-1-oxodocosan-2-yl] benzoate has a molecular weight of 1030.57 g/mol, XLogP of 18.46, 47 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S,3S,4R)-16-methyl-1,3,4-tris(phenylmethoxy)heptadecan-2-yl]amino]-1-oxodocosan-2-yl] benzoate is sourced from PubChem (CID 10396279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).