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Glycinamide, N2-acetyl-L-asparaginyl-L-glutaminyl-L-alpha-glutamyl-L-glutaminyl-L-valyl-L-seryl-L-prolyl-3-iodo-L-tyrosyl-L-threonyl-L-leucyl-L-leucyl-L-lysyl-N-[2-[bis[2-[[2-(hydroxyimino)-1,1-dimethylpropyl]amino]ethyl]amino]ethyl]-

PubChem CID
169490714
Structure
Glycinamide, N2-acetyl-L-asparaginyl-L-glutaminyl-L-alpha-glutamyl-L-glutaminyl-L-valyl-L-seryl-L-prolyl-3-iodo-L-tyrosyl-L-threonyl-L-leucyl-L-leucyl-L-lysyl-N-[2-[bis[2-[[2-(hydroxyimino)-1,1-dimethylpropyl]amino]ethyl]amino]ethyl]-_small.png
Molecular Formula
Synonyms
  • 3D6385FX7L
  • NC100668
  • NC-100668
  • 250786-60-8
  • Glycinamide, N2-acetyl-L-asparaginyl-L-glutaminyl-L-alpha-glutamyl-L-glutaminyl-L-valyl-L-seryl-L-prolyl-3-iodo-L-tyrosyl-L-threonyl-L-leucyl-L-leucyl-L-lysyl-N-[2-[bis[2-[[2-(hydroxyimino)-1,1-dimethylpropyl]amino]ethyl]amino]ethyl]-
Molecular Weight
1942.0 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2024-01-03
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Glycinamide, N2-acetyl-L-asparaginyl-L-glutaminyl-L-alpha-glutamyl-L-glutaminyl-L-valyl-L-seryl-L-prolyl-3-iodo-L-tyrosyl-L-threonyl-L-leucyl-L-leucyl-L-lysyl-N-[2-[bis[2-[[2-(hydroxyimino)-1,1-dimethylpropyl]amino]ethyl]amino]ethyl]-.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Biologic Description

SVG Image
SVG Image
Sequence
NQEQVSPXTLLKG

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[2-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl-[2-(2-methylbutan-2-ylamino)ethyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxy-3-iodophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C83H141IN22O23/c1-15-82(11,12)91-31-35-105(36-32-92-83(13,14)48(9)104-129)34-30-89-66(114)42-90-70(117)52(19-16-17-29-85)94-74(121)56(37-44(2)3)98-75(122)57(38-45(4)5)100-80(127)69(47(8)108)103-77(124)58(40-50-21-25-62(110)51(84)39-50)99-78(125)61-20-18-33-106(61)81(128)60(43-107)101-79(126)68(46(6)7)102-73(120)54(23-27-64(87)112)95-72(119)55(24-28-67(115)116)96-71(118)53(22-26-63(86)111)97-76(123)59(41-65(88)113)93-49(10)109/h21,25,39,44-47,52-61,68-69,91-92,107-108,110,129H,15-20,22-24,26-38,40-43,85H2,1-14H3,(H2,86,111)(H2,87,112)(H2,88,113)(H,89,114)(H,90,117)(H,93,109)(H,94,121)(H,95,119)(H,96,118)(H,97,123)(H,98,122)(H,99,125)(H,100,127)(H,101,126)(H,102,120)(H,103,124)(H,115,116)/b104-48+/t47-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,68+,69+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

WVWHTKCPGJBIOT-CILVRPJVSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

CCC(C)(C)NCCN(CCNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC1=CC(=C(C=C1)O)I)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)C)CCNC(C)(C)/C(=N/O)/C
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

3.2 Molecular Formula

C83H141IN22O23
Computed by PubChem 2.2 (PubChem release 2021.10.14)

3.3 Other Identifiers

3.3.1 CAS

250786-60-8

3.3.2 UNII

3.4 Synonyms

3.4.1 MeSH Entry Terms

  • acetyl-Asn-Gln-Glu-Gln-Val-Ser-Pro-Tyr(3-iodo)-Thr-Leu-Leu-Lys-Gly-NC100194
  • NC100668

3.4.2 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
1942.0 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-5.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
24
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
28
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
62
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
1940.95847 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
1940.95847 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
712Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
129
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
3780
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
13
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
1
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 Literature

6.1 Consolidated References

6.2 NLM Curated PubMed Citations

7 Classification

7.1 MeSH Tree

8 Information Sources

  1. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  2. PubChem
  3. 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
    acetyl-Asn-Gln-Glu-Gln-Val-Ser-Pro-Tyr(3-iodo)-Thr-Leu-Leu-Lys-Gly-NC100194
    https://www.ncbi.nlm.nih.gov/mesh/67507860
CONTENTS