dibenzyl (2S)-2-(dibenzylamino)pentanedioate

C33H33NO4 — CID 10649290

IUPACdibenzyl (2S)-2-(dibenzylamino)pentanedioate
SMILESO=C(CC[C@@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C33H33NO4/c35-32(37-25-29-17-9-3-10-18-29)22-21-31(33(36)38-26-30-19-11-4-12-20-30)34(23-27-13-5-1-6-14-27)24-28-15-7-2-8-16-28/h1-20,31H,21-26H2/t31-/m0/s1
InChIKeyYYCQOYRNOSTTNL-HKBQPEDESA-N
MW507.63 g/mol
LogP6.32
Rot. Bonds13

About dibenzyl (2S)-2-(dibenzylamino)pentanedioate

dibenzyl (2S)-2-(dibenzylamino)pentanedioate (PubChem CID 10649290) has the molecular formula C33H33NO4 and a molecular weight of 507.63 g/mol. Its IUPAC name is dibenzyl (2S)-2-(dibenzylamino)pentanedioate.

Molecular Properties

Compound Namedibenzyl (2S)-2-(dibenzylamino)pentanedioate
PubChem CID10649290
Molecular FormulaC33H33NO4
Molecular Weight507.63 g/mol
Exact Mass507.24
IUPAC Namedibenzyl (2S)-2-(dibenzylamino)pentanedioate
SMILESO=C(CC[C@@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C33H33NO4/c35-32(37-25-29-17-9-3-10-18-29)22-21-31(33(36)38-26-30-19-11-4-12-20-30)34(23-27-13-5-1-6-14-27)24-28-15-7-2-8-16-28/h1-20,31H,21-26H2/t31-/m0/s1
InChIKeyYYCQOYRNOSTTNL-HKBQPEDESA-N
XLogP6.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-(dibenzylamino)pentanedioate?
The IUPAC name of dibenzyl (2S)-2-(dibenzylamino)pentanedioate (CID 10649290) is dibenzyl (2S)-2-(dibenzylamino)pentanedioate.
What is the SMILES notation for dibenzyl (2S)-2-(dibenzylamino)pentanedioate?
The canonical SMILES for dibenzyl (2S)-2-(dibenzylamino)pentanedioate is O=C(CC[C@@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl (2S)-2-(dibenzylamino)pentanedioate?
The InChIKey is YYCQOYRNOSTTNL-HKBQPEDESA-N. The full InChI is InChI=1S/C33H33NO4/c35-32(37-25-29-17-9-3-10-18-29)22-21-31(33(36)38-26-30-19-11-4-12-20-30)34(23-27-13-5-1-6-14-27)24-28-15-7-2-8-16-28/h1-20,31H,21-26H2/t31-/m0/s1.
What are the key properties of dibenzyl (2S)-2-(dibenzylamino)pentanedioate?
dibenzyl (2S)-2-(dibenzylamino)pentanedioate has a molecular weight of 507.63 g/mol, XLogP of 6.32, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-2-(dibenzylamino)pentanedioate is sourced from PubChem (CID 10649290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).