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(S)-N-[(S)-4-Guanidino-1-((S)-2-methyl-butylcarbamoyl)-butyl]-3-{(2S,3S)-2-[(S)-5-guanidino-2-(2-{4-[(naphthalene-2-carbonyl)-amino]-phenyl}-acetylamino)-pentanoylamino]-3-methyl-pentanoylamino}-succinamic acid

PubChem CID
44301714
Structure
(S)-N-[(S)-4-Guanidino-1-((S)-2-methyl-butylcarbamoyl)-butyl]-3-{(2S,3S)-2-[(S)-5-guanidino-2-(2-{4-[(naphthalene-2-carbonyl)-amino]-phenyl}-acetylamino)-pentanoylamino]-3-methyl-pentanoylamino}-succinamic acid_small.png
Molecular Formula
Synonyms
  • AP 811
  • 124833-45-0
  • CHEMBL58588
  • (S)-N-[(S)-4-Guanidino-1-((S)-2-methyl-butylcarbamoyl)-butyl]-3-{(2S,3S)-2-[(S)-5-guanidino-2-(2-{4-[(naphthalene-2-carbonyl)-amino]-phenyl}-acetylamino)-pentanoylamino]-3-methyl-pentanoylamino}-succinamic acid
  • RIDR
Molecular Weight
915.1 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2009-11-19
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(S)-N-[(S)-4-Guanidino-1-((S)-2-methyl-butylcarbamoyl)-butyl]-3-{(2S,3S)-2-[(S)-5-guanidino-2-(2-{4-[(naphthalene-2-carbonyl)-amino]-phenyl}-acetylamino)-pentanoylamino]-3-methyl-pentanoylamino}-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
RIDR

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-methylbutyl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-(naphthalene-2-carbonylamino)phenyl]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C46H66N12O8/c1-5-27(3)26-53-41(63)34(13-9-21-51-45(47)48)56-43(65)36(25-38(60)61)57-44(66)39(28(4)6-2)58-42(64)35(14-10-22-52-46(49)50)55-37(59)23-29-15-19-33(20-16-29)54-40(62)32-18-17-30-11-7-8-12-31(30)24-32/h7-8,11-12,15-20,24,27-28,34-36,39H,5-6,9-10,13-14,21-23,25-26H2,1-4H3,(H,53,63)(H,54,62)(H,55,59)(H,56,65)(H,57,66)(H,58,64)(H,60,61)(H4,47,48,51)(H4,49,50,52)/t27-,28-,34-,35-,36-,39-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

UNMJSSQZDQBGDS-OCFLPWLCSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

CC[C@H](C)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CC1=CC=C(C=C1)NC(=O)C2=CC3=CC=CC=C3C=C2
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C46H66N12O8
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Other Identifiers

3.3.1 ChEMBL ID

3.3.2 Nikkaji Number

3.3.3 Pharos Ligand ID

3.4 Synonyms

3.4.1 MeSH Entry Terms

  • AP 811
  • AP-811

3.4.2 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
915.1 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
11
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
27
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
914.51265711 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
914.51265711 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
341 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
66
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1660
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
6
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 2019.01.04)

6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 NLM Curated PubMed Citations

7.3 Chemical Co-Occurrences in Literature

7.4 Chemical-Gene Co-Occurrences in Literature

7.5 Chemical-Disease Co-Occurrences in Literature

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 MeSH Tree

9.2 ChEMBL Target Tree

9.3 MolGenie Organic Chemistry Ontology

10 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. Japan Chemical Substance Dictionary (Nikkaji)
  3. Pharos
    LICENSE
    Data accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.
    https://pharos.nih.gov/about
    (S)-N-[(S)-4-Guanidino-1-((S)-2-methyl-butylcarbamoyl)-butyl]-3-{(2S,3S)-2-[(S)-5-guanidino-2-(2-{4-[(naphthalene-2-carbonyl)-amino]-phenyl}-acetylamino)-pentanoylamino]-3-methyl-pentanoylamino}-succinamic acid
    https://pharos.nih.gov/ligands/6YSNBMC8DU37
  4. PubChem
  5. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
  6. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS