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(S)-N-((S)-1-Carbamoyl-2-phenyl-ethyl)-3-((S)-2-{[(S)-3-(1H-indol-3-yl)-2-(2-pentylcarbamoyl-acetylamino)-propionyl]-methyl-amino}-hexanoylamino)-succinamic acid

PubChem CID
11216391
Structure
(S)-N-((S)-1-Carbamoyl-2-phenyl-ethyl)-3-((S)-2-{[(S)-3-(1H-indol-3-yl)-2-(2-pentylcarbamoyl-acetylamino)-propionyl]-methyl-amino}-hexanoylamino)-succinamic acid_small.png
Molecular Formula
Synonyms
  • CHEMBL420161
  • BBL-454
  • BDBM50138278
  • (S)-N-((S)-1-Carbamoyl-2-phenyl-ethyl)-3-((S)-2-{[(S)-3-(1H-indol-3-yl)-2-(2-pentylcarbamoyl-acetylamino)-propionyl]-methyl-amino}-hexanoylamino)-succinamic acid
Molecular Weight
747.9 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-10-26
  • Modify:
    2025-02-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(S)-N-((S)-1-Carbamoyl-2-phenyl-ethyl)-3-((S)-2-{[(S)-3-(1H-indol-3-yl)-2-(2-pentylcarbamoyl-acetylamino)-propionyl]-methyl-amino}-hexanoylamino)-succinamic acid.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Biologic Description

SVG Image
SVG Image
Sequence
WXDF

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[3-oxo-3-(pentylamino)propanoyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C39H53N7O8/c1-4-6-13-19-41-33(47)23-34(48)43-31(21-26-24-42-28-17-12-11-16-27(26)28)39(54)46(3)32(18-7-5-2)38(53)45-30(22-35(49)50)37(52)44-29(36(40)51)20-25-14-9-8-10-15-25/h8-12,14-17,24,29-32,42H,4-7,13,18-23H2,1-3H3,(H2,40,51)(H,41,47)(H,43,48)(H,44,52)(H,45,53)(H,49,50)/t29-,30-,31-,32-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

BBHKAPAXYSPTJK-YDPTYEFTSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

CCCCCNC(=O)CC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C39H53N7O8
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3.3 Other Identifiers

3.3.1 ChEMBL ID

3.3.2 Nikkaji Number

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
747.9 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
23
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
747.39556167 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
747.39556167 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
233 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
54
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1280
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
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 2021.05.07)

6 Literature

6.1 Consolidated References

6.2 Chemical Co-Occurrences in Literature

6.3 Chemical-Gene Co-Occurrences in Literature

7 Biological Test Results

7.1 BioAssay Results

8 Classification

8.1 ChEMBL Target Tree

8.2 MolGenie Organic Chemistry Ontology

9 Information Sources

CONTENTS