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2-[2-(Thiazole-2-carbonyl)-pyrrolidine-1-carbonyl]-pyrrolidine-1-carboxylic acid benzyl ester

PubChem CID
19429641
Structure
2-[2-(Thiazole-2-carbonyl)-pyrrolidine-1-carbonyl]-pyrrolidine-1-carboxylic acid benzyl ester_small.png
2-[2-(Thiazole-2-carbonyl)-pyrrolidine-1-carbonyl]-pyrrolidine-1-carboxylic acid benzyl ester_3D_Structure.png
Molecular Formula
Synonyms
  • CHEMBL420706
  • BDBM50037609
  • 2-[2-(Thiazole-2-carbonyl)-pyrrolidine-1-carbonyl]-pyrrolidine-1-carboxylic acid benzyl ester
Molecular Weight
413.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-12-04
  • Modify:
    2024-12-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-[2-(Thiazole-2-carbonyl)-pyrrolidine-1-carbonyl]-pyrrolidine-1-carboxylic acid benzyl ester.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Cbz-DL-Pro-DL-Pro-thiazol-2-yl
Sequence
PP

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

benzyl 2-[2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C21H23N3O4S/c25-18(19-22-10-13-29-19)16-8-4-11-23(16)20(26)17-9-5-12-24(17)21(27)28-14-15-6-2-1-3-7-15/h1-3,6-7,10,13,16-17H,4-5,8-9,11-12,14H2
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

PIMMKKVPOYBVFL-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

C1CC(N(C1)C(=O)C2CCCN2C(=O)OCC3=CC=CC=C3)C(=O)C4=NC=CS4
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

3.2 Molecular Formula

C21H23N3O4S
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3.3 Other Identifiers

3.3.1 ChEMBL ID

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
413.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
413.14092740 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
413.14092740 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
108Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
29
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
625
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
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 2021.05.07)

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 ChEMBL Target Tree

7.2 MolGenie Organic Chemistry Ontology

8 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