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cyclo[Ala-aIle-Tyr-Tyr-Cys-Val]

PubChem CID
145987271
Structure
cyclo[Ala-aIle-Tyr-Tyr-Cys-Val]_small.png
cyclo[Ala-aIle-Tyr-Tyr-Cys-Val]_3D_Structure.png
Molecular Formula
Synonyms
CHEMBL4228982
Molecular Weight
712.9 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2020-03-06
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
cyclo[Ala-aIle-Tyr-Tyr-Cys-Val].png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
cyclo[Ala-aIle-Tyr-Tyr-Cys-Val]
HELM
PEPTIDE1{A.[*C(=O)[C@H]([C@H](C)CC)N* |$_R2;;;;;;;;;_R1$|].Y.Y.C.V}$PEPTIDE1,PEPTIDE1,6:R2-1:R1$$$
IUPAC
cyclo[L-alanyl-L-alloisoleucyl-L-tyrosyl-L-tyrosyl-L-cysteinyl-L-valyl]

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(3S,6S,9S,12R,15S,18S)-3-[(2R)-butan-2-yl]-15,18-bis[(4-hydroxyphenyl)methyl]-6-methyl-9-propan-2-yl-12-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C35H48N6O8S/c1-6-19(4)29-35(49)38-26(16-22-9-13-24(43)14-10-22)31(45)37-25(15-21-7-11-23(42)12-8-21)32(46)39-27(17-50)33(47)40-28(18(2)3)34(48)36-20(5)30(44)41-29/h7-14,18-20,25-29,42-43,50H,6,15-17H2,1-5H3,(H,36,48)(H,37,45)(H,38,49)(H,39,46)(H,40,47)(H,41,44)/t19-,20+,25+,26+,27+,28+,29+/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

MGZFOWGODDLKOP-ULPKKTNTSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

CC[C@@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C)C(C)C)CS)CC2=CC=C(C=C2)O)CC3=CC=C(C=C3)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

3.2 Molecular Formula

C35H48N6O8S
Computed by PubChem 2.1 (PubChem release 2019.06.18)

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
712.9 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
9
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
712.32543368 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
712.32543368 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
216Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
50
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1190
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
7
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 2019.06.18)

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