dibenzyl (2S)-2-[[(2S)-1-benzylperoxy-5-oxo-5-phenylmethoxypentan-2-yl]carbamoylamino]pentanedioate

C39H42N2O9 — CID 89259689

IUPACdibenzyl (2S)-2-[[(2S)-1-benzylperoxy-5-oxo-5-phenylmethoxypentan-2-yl]carbamoylamino]pentanedioate
SMILESO=C(N[C@@H](CCC(=O)OCc1ccccc1)COOCc1ccccc1)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C39H42N2O9/c42-36(46-25-30-13-5-1-6-14-30)23-21-34(29-50-49-28-33-19-11-4-12-20-33)40-39(45)41-35(38(44)48-27-32-17-9-3-10-18-32)22-24-37(43)47-26-31-15-7-2-8-16-31/h1-20,34-35H,21-29H2,(H2,40,41,45)/t34-,35-/m0/s1
InChIKeyPNVSBDMNUZSAQS-PXLJZGITSA-N
MW682.77 g/mol
LogP5.96
Rot. Bonds20

About dibenzyl (2S)-2-[[(2S)-1-benzylperoxy-5-oxo-5-phenylmethoxypentan-2-yl]carbamoylamino]pentanedioate

dibenzyl (2S)-2-[[(2S)-1-benzylperoxy-5-oxo-5-phenylmethoxypentan-2-yl]carbamoylamino]pentanedioate (PubChem CID 89259689) has the molecular formula C39H42N2O9 and a molecular weight of 682.77 g/mol. Its IUPAC name is dibenzyl (2S)-2-[[(2S)-1-benzylperoxy-5-oxo-5-phenylmethoxypentan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

Compound Namedibenzyl (2S)-2-[[(2S)-1-benzylperoxy-5-oxo-5-phenylmethoxypentan-2-yl]carbamoylamino]pentanedioate
PubChem CID89259689
Molecular FormulaC39H42N2O9
Molecular Weight682.77 g/mol
Exact Mass682.29
IUPAC Namedibenzyl (2S)-2-[[(2S)-1-benzylperoxy-5-oxo-5-phenylmethoxypentan-2-yl]carbamoylamino]pentanedioate
SMILESO=C(N[C@@H](CCC(=O)OCc1ccccc1)COOCc1ccccc1)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C39H42N2O9/c42-36(46-25-30-13-5-1-6-14-30)23-21-34(29-50-49-28-33-19-11-4-12-20-33)40-39(45)41-35(38(44)48-27-32-17-9-3-10-18-32)22-24-37(43)47-26-31-15-7-2-8-16-31/h1-20,34-35H,21-29H2,(H2,40,41,45)/t34-,35-/m0/s1
InChIKeyPNVSBDMNUZSAQS-PXLJZGITSA-N
XLogP5.96
TPSA138.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.77
LogP ≤ 55.96
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate
CID 123256099
dibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate
CID 14420383
benzyl 4-(hexan-3-ylcarbamoylamino)hexanoate
CID 91541011
dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate
CID 3104557
dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
CID 67676281
dibenzyl (2S)-2-[[[[(2S)-1,4-bis(benzylperoxy)butan-2-yl]amino]-hydroxymethyl]amino]butanedioate
CID 89259732
dimethyl 2-aminopentanedioate;dimethyl 2-[(1-ethoxy-1,5-dioxo-5-phenylmethoxypentan-2-yl)carbamoylamino]pentanedioate;ethane
CID 144671216
(2S)-2-(carbamoylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 174272208
dibenzyl (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pentanedioate;hydrochloride
CID 67676263
dibenzyl 2-[(2-amino-5-oxoheptanoyl)amino]pentanedioate
CID 166879211
dibenzyl 2-acetamidohexanedioate
CID 11811063
1-O-benzyl 5-O-[2-(2-hydroxypropoxy)propyl] 2-(phenylmethoxycarbonylamino)pentanedioate
CID 143231075

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-[[(2S)-1-benzylperoxy-5-oxo-5-phenylmethoxypentan-2-yl]carbamoylamino]pentanedioate?
The IUPAC name of dibenzyl (2S)-2-[[(2S)-1-benzylperoxy-5-oxo-5-phenylmethoxypentan-2-yl]carbamoylamino]pentanedioate (CID 89259689) is dibenzyl (2S)-2-[[(2S)-1-benzylperoxy-5-oxo-5-phenylmethoxypentan-2-yl]carbamoylamino]pentanedioate.
What is the SMILES notation for dibenzyl (2S)-2-[[(2S)-1-benzylperoxy-5-oxo-5-phenylmethoxypentan-2-yl]carbamoylamino]pentanedioate?
The canonical SMILES for dibenzyl (2S)-2-[[(2S)-1-benzylperoxy-5-oxo-5-phenylmethoxypentan-2-yl]carbamoylamino]pentanedioate is O=C(N[C@@H](CCC(=O)OCc1ccccc1)COOCc1ccccc1)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (2S)-2-[[(2S)-1-benzylperoxy-5-oxo-5-phenylmethoxypentan-2-yl]carbamoylamino]pentanedioate?
The InChIKey is PNVSBDMNUZSAQS-PXLJZGITSA-N. The full InChI is InChI=1S/C39H42N2O9/c42-36(46-25-30-13-5-1-6-14-30)23-21-34(29-50-49-28-33-19-11-4-12-20-33)40-39(45)41-35(38(44)48-27-32-17-9-3-10-18-32)22-24-37(43)47-26-31-15-7-2-8-16-31/h1-20,34-35H,21-29H2,(H2,40,41,45)/t34-,35-/m0/s1.
What are the key properties of dibenzyl (2S)-2-[[(2S)-1-benzylperoxy-5-oxo-5-phenylmethoxypentan-2-yl]carbamoylamino]pentanedioate?
dibenzyl (2S)-2-[[(2S)-1-benzylperoxy-5-oxo-5-phenylmethoxypentan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 682.77 g/mol, XLogP of 5.96, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-2-[[(2S)-1-benzylperoxy-5-oxo-5-phenylmethoxypentan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 89259689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).