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[(5S)-5-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-carboxy-2-oxopentyl]-dimethylsulfanium;bromide

PubChem CID
44589563
Structure
[(5S)-5-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-carboxy-2-oxopentyl]-dimethylsulfanium;bromide_small.png
Molecular Formula
Synonyms
CHEMBL488178
Molecular Weight
548.5 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Parent Compound
Dates
  • Create:
    2010-01-26
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
[(5S)-5-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-carboxy-2-oxopentyl]-dimethylsulfanium;bromide.png

1.2 3D Status

Conformer generation is disallowed since MMFF94s unsupported atom valence, too flexible, mixture or salt

2 Biologic Description

SVG Image
SVG Image
Sequence
KX

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

[(5S)-5-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-carboxy-2-oxopentyl]-dimethylsulfanium;bromide
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

3.1.2 InChI

InChI=1S/C22H33N3O6S.BrH/c1-32(2)15-17(26)11-12-19(21(28)29)24-20(27)18(10-6-7-13-23)25-22(30)31-14-16-8-4-3-5-9-16;/h3-5,8-9,18-19H,6-7,10-15,23H2,1-2H3,(H2-,24,25,27,28,29,30);1H/t18-,19-;/m0./s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.3 InChIKey

DRIGWIQPOSEGBW-HLRBRJAUSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.4 SMILES

C[S+](C)CC(=O)CC[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)OCC1=CC=CC=C1.[Br-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C22H34BrN3O6S
Computed by PubChem 2.2 (PubChem release 2024.11.20)

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
548.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
16
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
547.13517 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
547.13517 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
149 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
33
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
610
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

6 Literature

6.1 Consolidated References

7 Biological Test Results

7.1 BioAssay Results

8 Classification

8.1 MolGenie Organic Chemistry Ontology

9 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