dibenzyl 2-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propylamino]pentanedioate

C41H46N2O8 — CID 175526537

IUPACdibenzyl 2-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propylamino]pentanedioate
SMILESO=C(CCC(NCCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C41H46N2O8/c44-39(49-28-31-12-3-1-4-13-31)21-20-38(40(45)50-29-32-14-5-2-6-15-32)42-22-11-24-47-26-27-48-25-23-43-41(46)51-30-37-35-18-9-7-16-33(35)34-17-8-10-19-36(34)37/h1-10,12-19,37-38,42H,11,20-30H2,(H,43,46)
InChIKeyPQEQRWZCYATNMF-UHFFFAOYSA-N
MW694.83 g/mol
LogP6.17
Rot. Bonds21

About dibenzyl 2-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propylamino]pentanedioate

dibenzyl 2-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propylamino]pentanedioate (PubChem CID 175526537) has the molecular formula C41H46N2O8 and a molecular weight of 694.83 g/mol. Its IUPAC name is dibenzyl 2-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propylamino]pentanedioate.

Molecular Properties

Compound Namedibenzyl 2-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propylamino]pentanedioate
PubChem CID175526537
Molecular FormulaC41H46N2O8
Molecular Weight694.83 g/mol
Exact Mass694.33
IUPAC Namedibenzyl 2-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propylamino]pentanedioate
SMILESO=C(CCC(NCCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C41H46N2O8/c44-39(49-28-31-12-3-1-4-13-31)21-20-38(40(45)50-29-32-14-5-2-6-15-32)42-22-11-24-47-26-27-48-25-23-43-41(46)51-30-37-35-18-9-7-16-33(35)34-17-8-10-19-36(34)37/h1-10,12-19,37-38,42H,11,20-30H2,(H,43,46)
InChIKeyPQEQRWZCYATNMF-UHFFFAOYSA-N
XLogP6.17
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.83
LogP ≤ 56.17
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'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154803547
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 75628880
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 10049854
dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
CID 166162374
methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 177268739
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 171617165
9H-fluoren-9-ylmethyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]carbamate;hydrochloride
CID 11648094
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 134528524
9H-fluoren-9-ylmethyl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate
CID 17039577
tert-butyl 19-[[(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-19-oxononadecanoate
CID 141489252
3-[2-[2-[[2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]ethoxy]ethoxy]propanoic acid
CID 170354249
3-[2-[2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]ethoxy]ethoxy]propanoic acid
CID 170354243

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propylamino]pentanedioate?
The IUPAC name of dibenzyl 2-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propylamino]pentanedioate (CID 175526537) is dibenzyl 2-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propylamino]pentanedioate.
What is the SMILES notation for dibenzyl 2-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propylamino]pentanedioate?
The canonical SMILES for dibenzyl 2-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propylamino]pentanedioate is O=C(CCC(NCCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propylamino]pentanedioate?
The InChIKey is PQEQRWZCYATNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N2O8/c44-39(49-28-31-12-3-1-4-13-31)21-20-38(40(45)50-29-32-14-5-2-6-15-32)42-22-11-24-47-26-27-48-25-23-43-41(46)51-30-37-35-18-9-7-16-33(35)34-17-8-10-19-36(34)37/h1-10,12-19,37-38,42H,11,20-30H2,(H,43,46).
What are the key properties of dibenzyl 2-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propylamino]pentanedioate?
dibenzyl 2-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propylamino]pentanedioate has a molecular weight of 694.83 g/mol, XLogP of 6.17, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propylamino]pentanedioate is sourced from PubChem (CID 175526537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).