An official website of the United States government

(S)-2-((R)-3-(2-Bromo-1H-indol-3-yl)-2-{2-[((2R,6S)-2,6-dimethyl-piperidine-1-carbonyl)-amino]-4-methyl-pentanoylamino}-propionylamino)-hexanoic acid

PubChem CID
44283419
Structure
(S)-2-((R)-3-(2-Bromo-1H-indol-3-yl)-2-{2-[((2R,6S)-2,6-dimethyl-piperidine-1-carbonyl)-amino]-4-methyl-pentanoylamino}-propionylamino)-hexanoic acid_small.png
Molecular Formula
Synonyms
  • CHEMBL289349
  • BDBM50284775
  • (S)-2-((R)-3-(2-Bromo-1H-indol-3-yl)-2-{2-[((2R,6S)-2,6-dimethyl-piperidine-1-carbonyl)-amino]-4-methyl-pentanoylamino}-propionylamino)-hexanoic acid
Molecular Weight
648.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2009-11-19
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(S)-2-((R)-3-(2-Bromo-1H-indol-3-yl)-2-{2-[((2R,6S)-2,6-dimethyl-piperidine-1-carbonyl)-amino]-4-methyl-pentanoylamino}-propionylamino)-hexanoic acid.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Biologic Description

SVG Image
SVG Image
Sequence
LXX

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2S)-2-[[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[[2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]hexanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C31H46BrN5O5/c1-6-7-14-24(30(40)41)34-29(39)26(17-22-21-13-8-9-15-23(21)33-27(22)32)35-28(38)25(16-18(2)3)36-31(42)37-19(4)11-10-12-20(37)5/h8-9,13,15,18-20,24-26,33H,6-7,10-12,14,16-17H2,1-5H3,(H,34,39)(H,35,38)(H,36,42)(H,40,41)/t19-,20+,24-,25?,26+/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

UDDCVNQAOBQZEZ-XXEUSHBOSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

CCCC[C@@H](C(=O)O)NC(=O)[C@@H](CC1=C(NC2=CC=CC=C21)Br)NC(=O)C(CC(C)C)NC(=O)N3[C@@H](CCC[C@@H]3C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C31H46BrN5O5
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
648.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
6.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
647.26823 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
647.26823 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
144 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
42
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
925
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
4
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
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 2019.01.04)

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