dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate

C31H33NO7 — CID 123256099

IUPACdibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate
SMILESO=C(CCCC(=O)OCc1ccccc1)NC(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H33NO7/c33-28(17-10-18-29(34)37-21-24-11-4-1-5-12-24)32-27(31(36)39-23-26-15-8-3-9-16-26)19-20-30(35)38-22-25-13-6-2-7-14-25/h1-9,11-16,27H,10,17-23H2,(H,32,33)
InChIKeyPHRKCTJGEYQLGL-UHFFFAOYSA-N
MW531.61 g/mol
LogP4.65
Rot. Bonds15

About dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate

dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate (PubChem CID 123256099) has the molecular formula C31H33NO7 and a molecular weight of 531.61 g/mol. Its IUPAC name is dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate.

Molecular Properties

Compound Namedibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate
PubChem CID123256099
Molecular FormulaC31H33NO7
Molecular Weight531.61 g/mol
Exact Mass531.23
IUPAC Namedibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate
SMILESO=C(CCCC(=O)OCc1ccccc1)NC(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H33NO7/c33-28(17-10-18-29(34)37-21-24-11-4-1-5-12-24)32-27(31(36)39-23-26-15-8-3-9-16-26)19-20-30(35)38-22-25-13-6-2-7-14-25/h1-9,11-16,27H,10,17-23H2,(H,32,33)
InChIKeyPHRKCTJGEYQLGL-UHFFFAOYSA-N
XLogP4.65
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate
CID 163282836
benzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate
CID 172500735
dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate
CID 3104557
dibenzyl 2-acetamidohexanedioate
CID 11811063
dibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate
CID 14420383
dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
CID 67676281
benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 11071675
benzyl (4R)-5-(butylamino)-5-oxo-4-[(2-phenylacetyl)amino]pentanoate
CID 7233021
benzyl (2S)-5-(iodoamino)-5-oxo-2-(3-phenylpropanoylamino)pentanoate
CID 139397639
(2S)-2-(carbamoylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 174272208
dibenzyl (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pentanedioate;hydrochloride
CID 67676263
benzyl 6-amino-2-(hexanoylamino)hexanoate
CID 174928987

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate?
The IUPAC name of dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate (CID 123256099) is dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate.
What is the SMILES notation for dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate?
The canonical SMILES for dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate is O=C(CCCC(=O)OCc1ccccc1)NC(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate?
The InChIKey is PHRKCTJGEYQLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO7/c33-28(17-10-18-29(34)37-21-24-11-4-1-5-12-24)32-27(31(36)39-23-26-15-8-3-9-16-26)19-20-30(35)38-22-25-13-6-2-7-14-25/h1-9,11-16,27H,10,17-23H2,(H,32,33).
What are the key properties of dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate?
dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate has a molecular weight of 531.61 g/mol, XLogP of 4.65, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate is sourced from PubChem (CID 123256099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).