dibenzyl (2R)-2-[[(2R,3S)-2-(3-hexadecanoyloxyoctadecanoylamino)-3-hydroxybutanoyl]amino]pentanedioate

C57H92N2O9 — CID 88670315

IUPACdibenzyl (2R)-2-[[(2R,3S)-2-(3-hexadecanoyloxyoctadecanoylamino)-3-hydroxybutanoyl]amino]pentanedioate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCC)CC(=O)N[C@@H](C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)[C@H](C)O
InChIInChI=1S/C57H92N2O9/c1-4-6-8-10-12-14-16-18-20-22-24-26-34-40-50(68-54(63)41-35-27-25-23-21-19-17-15-13-11-9-7-5-2)44-52(61)59-55(47(3)60)56(64)58-51(57(65)67-46-49-38-32-29-33-39-49)42-43-53(62)66-45-48-36-30-28-31-37-48/h28-33,36-39,47,50-51,55,60H,4-27,34-35,40-46H2,1-3H3,(H,58,64)(H,59,61)/t47-,50?,51+,55+/m0/s1
InChIKeyCJFYVYRSAYVXCI-RDQHJCOESA-N
MW949.37 g/mol
LogP12.87
Rot. Bonds43

About dibenzyl (2R)-2-[[(2R,3S)-2-(3-hexadecanoyloxyoctadecanoylamino)-3-hydroxybutanoyl]amino]pentanedioate

dibenzyl (2R)-2-[[(2R,3S)-2-(3-hexadecanoyloxyoctadecanoylamino)-3-hydroxybutanoyl]amino]pentanedioate (PubChem CID 88670315) has the molecular formula C57H92N2O9 and a molecular weight of 949.37 g/mol. Its IUPAC name is dibenzyl (2R)-2-[[(2R,3S)-2-(3-hexadecanoyloxyoctadecanoylamino)-3-hydroxybutanoyl]amino]pentanedioate.

Molecular Properties

Compound Namedibenzyl (2R)-2-[[(2R,3S)-2-(3-hexadecanoyloxyoctadecanoylamino)-3-hydroxybutanoyl]amino]pentanedioate
PubChem CID88670315
Molecular FormulaC57H92N2O9
Molecular Weight949.37 g/mol
Exact Mass948.68
IUPAC Namedibenzyl (2R)-2-[[(2R,3S)-2-(3-hexadecanoyloxyoctadecanoylamino)-3-hydroxybutanoyl]amino]pentanedioate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCC)CC(=O)N[C@@H](C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)[C@H](C)O
InChIInChI=1S/C57H92N2O9/c1-4-6-8-10-12-14-16-18-20-22-24-26-34-40-50(68-54(63)41-35-27-25-23-21-19-17-15-13-11-9-7-5-2)44-52(61)59-55(47(3)60)56(64)58-51(57(65)67-46-49-38-32-29-33-39-49)42-43-53(62)66-45-48-36-30-28-31-37-48/h28-33,36-39,47,50-51,55,60H,4-27,34-35,40-46H2,1-3H3,(H,58,64)(H,59,61)/t47-,50?,51+,55+/m0/s1
InChIKeyCJFYVYRSAYVXCI-RDQHJCOESA-N
XLogP12.87
TPSA157.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds43
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.37
LogP ≤ 512.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze dibenzyl (2R)-2-[[(2R,3S)-2-(3-hexadecanoyloxyoctadecanoylamino)-3-hydroxybutanoyl]amino]pentanedioate with MolForge

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Related Compounds

benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
[(3R)-1-[(4-diphenoxyphosphoryloxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-1-oxotetradecan-3-yl] dodecanoate
CID 67493901
[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
benzyl 12-methoxyoctadecanoate
CID 174381311
benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764013
1-O-[(3R)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2R)-2-aminohexanedioate
CID 54175512
dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
CID 67676281
dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate
CID 123256099
benzyl 6-hydroxydecanoate
CID 154601453
benzyl 6-amino-2-(hexanoylamino)hexanoate
CID 174928987
benzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate
CID 172500735

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2R)-2-[[(2R,3S)-2-(3-hexadecanoyloxyoctadecanoylamino)-3-hydroxybutanoyl]amino]pentanedioate?
The IUPAC name of dibenzyl (2R)-2-[[(2R,3S)-2-(3-hexadecanoyloxyoctadecanoylamino)-3-hydroxybutanoyl]amino]pentanedioate (CID 88670315) is dibenzyl (2R)-2-[[(2R,3S)-2-(3-hexadecanoyloxyoctadecanoylamino)-3-hydroxybutanoyl]amino]pentanedioate.
What is the SMILES notation for dibenzyl (2R)-2-[[(2R,3S)-2-(3-hexadecanoyloxyoctadecanoylamino)-3-hydroxybutanoyl]amino]pentanedioate?
The canonical SMILES for dibenzyl (2R)-2-[[(2R,3S)-2-(3-hexadecanoyloxyoctadecanoylamino)-3-hydroxybutanoyl]amino]pentanedioate is CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCC)CC(=O)N[C@@H](C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)[C@H](C)O.
What is the InChIKey of dibenzyl (2R)-2-[[(2R,3S)-2-(3-hexadecanoyloxyoctadecanoylamino)-3-hydroxybutanoyl]amino]pentanedioate?
The InChIKey is CJFYVYRSAYVXCI-RDQHJCOESA-N. The full InChI is InChI=1S/C57H92N2O9/c1-4-6-8-10-12-14-16-18-20-22-24-26-34-40-50(68-54(63)41-35-27-25-23-21-19-17-15-13-11-9-7-5-2)44-52(61)59-55(47(3)60)56(64)58-51(57(65)67-46-49-38-32-29-33-39-49)42-43-53(62)66-45-48-36-30-28-31-37-48/h28-33,36-39,47,50-51,55,60H,4-27,34-35,40-46H2,1-3H3,(H,58,64)(H,59,61)/t47-,50?,51+,55+/m0/s1.
What are the key properties of dibenzyl (2R)-2-[[(2R,3S)-2-(3-hexadecanoyloxyoctadecanoylamino)-3-hydroxybutanoyl]amino]pentanedioate?
dibenzyl (2R)-2-[[(2R,3S)-2-(3-hexadecanoyloxyoctadecanoylamino)-3-hydroxybutanoyl]amino]pentanedioate has a molecular weight of 949.37 g/mol, XLogP of 12.87, 43 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2R)-2-[[(2R,3S)-2-(3-hexadecanoyloxyoctadecanoylamino)-3-hydroxybutanoyl]amino]pentanedioate is sourced from PubChem (CID 88670315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).