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cyclo[Arg-Gly-Asp-D-Tyr-Lys(Me)]

PubChem CID
163432816
Structure
cyclo[Arg-Gly-Asp-D-Tyr-Lys(Me)]_small.png
cyclo[Arg-Gly-Asp-D-Tyr-Lys(Me)]_3D_Structure.png
Molecular Formula
Molecular Weight
633.7 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2022-07-06
  • Modify:
    2024-12-06

1 Structures

1.1 2D Structure

Chemical Structure Depiction
cyclo[Arg-Gly-Asp-D-Tyr-Lys(Me)].png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
cyclo[Arg-Gly-Asp-D-Tyr-Lys(Me)]
HELM
PEPTIDE1{R.G.D.[dY].[*C(=O)[C@H](CCCCNC)N* |$_R2;;;;;;;;;;;_R1$|]}$PEPTIDE1,PEPTIDE1,5:R2-1:R1$$$
IUPAC
cyclo[L-arginyl-glycyl-L-alpha-aspartyl-D-tyrosyl-N6-methyl-L-lysyl]

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-8-[4-(methylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C28H43N9O8/c1-31-11-3-2-5-19-25(43)35-18(6-4-12-32-28(29)30)24(42)33-15-22(39)34-21(14-23(40)41)27(45)37-20(26(44)36-19)13-16-7-9-17(38)10-8-16/h7-10,18-21,31,38H,2-6,11-15H2,1H3,(H,33,42)(H,34,39)(H,35,43)(H,36,44)(H,37,45)(H,40,41)(H4,29,30,32)/t18-,19-,20+,21-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

ARYPVOKXUIWYEF-BURNTYAHSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

CNCCCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC2=CC=C(C=C2)O)CC(=O)O)CCCN=C(N)N
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

3.2 Molecular Formula

C28H43N9O8
Computed by PubChem 2.2 (PubChem release 2021.10.14)

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
633.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-4.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
633.32345936 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
633.32345936 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
280Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
45
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1060
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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 2021.10.14)

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 Chemical Co-Occurrences in Patents

7 Information Sources

CONTENTS