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(5S,8R,11R)-11-benzyl-5-[(2S)-butan-2-yl]-7,8-dimethyl-4,7,10,13-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-6,9,12-trione

PubChem CID
134154369
Structure
(5S,8R,11R)-11-benzyl-5-[(2S)-butan-2-yl]-7,8-dimethyl-4,7,10,13-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-6,9,12-trione_small.png
(5S,8R,11R)-11-benzyl-5-[(2S)-butan-2-yl]-7,8-dimethyl-4,7,10,13-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-6,9,12-trione_3D_Structure.png
Molecular Formula
Synonyms
CHEMBL3970414
Molecular Weight
520.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2018-06-06
  • Modify:
    2025-02-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(5S,8R,11R)-11-benzyl-5-[(2S)-butan-2-yl]-7,8-dimethyl-4,7,10,13-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-6,9,12-trione.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5S,8R,11R)-11-benzyl-5-[(2S)-butan-2-yl]-7,8-dimethyl-4,7,10,13-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-6,9,12-trione
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C31H44N4O3/c1-5-22(2)28-31(38)35(4)23(3)29(36)34-27(21-24-13-7-6-8-14-24)30(37)33-19-12-11-17-25-15-9-10-16-26(25)18-20-32-28/h6-10,13-16,22-23,27-28,32H,5,11-12,17-21H2,1-4H3,(H,33,37)(H,34,36)/t22-,23+,27+,28-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

RGMOACDBUCYVNU-YRXNKSPZSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC[C@H](C)[C@H]1C(=O)N([C@@H](C(=O)N[C@@H](C(=O)NCCCCC2=CC=CC=C2CCN1)CC3=CC=CC=C3)C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C31H44N4O3
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
520.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
520.34134128 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
520.34134128 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
90.5 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
38
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
753
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
4
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2016.09.28)

5 Biological Test Results

5.1 BioAssay Results

6 Classification

6.1 ChEMBL Target Tree

6.2 MolGenie Organic Chemistry Ontology

7 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. PubChem
  3. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS