An official website of the United States government

AKTide-2T

PubChem CID
90488759
Structure
AKTide-2T_small.png
Molecular Formula
Synonyms
  • AKTide-2T
  • 324029-01-8
  • ARKRERTYSFGHHA
  • AKOS024457090
  • PD079315
Molecular Weight
1715.9 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2015-02-23
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
AKTide-2T.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-Ala-Arg-Lys-Arg-Glu-Arg-Thr-Tyr-Ser-Phe-Gly-His-His-Ala-OH
Sequence
ARKRERTYSFGHHA
PLN
H-ARKRERTYSFGHHA-OH
HELM
PEPTIDE1{A.R.K.R.E.R.T.Y.S.F.G.H.H.A}$$$$
IUPAC
L-alanyl-L-arginyl-L-lysyl-L-arginyl-L-alpha-glutamyl-L-arginyl-L-threonyl-L-tyrosyl-L-seryl-L-phenylalanyl-glycyl-L-histidyl-L-histidyl-L-alanine

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

3.1.2 InChI

InChI=1S/C74H114N28O20/c1-38(76)59(109)93-47(15-9-25-85-72(77)78)62(112)94-46(14-7-8-24-75)61(111)95-48(16-10-26-86-73(79)80)63(113)97-50(22-23-57(107)108)64(114)96-49(17-11-27-87-74(81)82)65(115)102-58(40(3)104)70(120)100-52(29-42-18-20-45(105)21-19-42)67(117)101-55(35-103)69(119)98-51(28-41-12-5-4-6-13-41)60(110)88-34-56(106)92-53(30-43-32-83-36-89-43)68(118)99-54(31-44-33-84-37-90-44)66(116)91-39(2)71(121)122/h4-6,12-13,18-21,32-33,36-40,46-55,58,103-105H,7-11,14-17,22-31,34-35,75-76H2,1-3H3,(H,83,89)(H,84,90)(H,88,110)(H,91,116)(H,92,106)(H,93,109)(H,94,112)(H,95,111)(H,96,114)(H,97,113)(H,98,119)(H,99,118)(H,100,120)(H,101,117)(H,102,115)(H,107,108)(H,121,122)(H4,77,78,85)(H4,79,80,86)(H4,81,82,87)/t38-,39-,40+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,58-/m0/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.3 InChIKey

HSEMWALZGKQWLK-SWWIKBNJSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.4 SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NCC(=O)N[C@@H](CC3=CNC=N3)C(=O)N[C@@H](CC4=CNC=N4)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C74H114N28O20
Computed by PubChem 2.2 (PubChem release 2024.11.20)

3.3 Synonyms

3.3.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
1715.9 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
-11.5
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
31
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
27
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
59
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
1714.87641814 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
1714.87641814 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
809 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
122
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
3480
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
14
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 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 Chemical Co-Occurrences in Patents

7.3 Chemical-Disease Co-Occurrences in Patents

7.4 Chemical-Gene Co-Occurrences in Patents

8 Information Sources

CONTENTS