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L 668169

PubChem CID
16132190
Structure
L 668169_small.png
Molecular Formula
Synonyms
  • 137012-28-3
  • L 668169
  • Cyclo(gln-D-trp-N-mephe-(R)gly(anc-2)leumet)2
  • 3-[27-(3-Amino-3-oxopropyl)-14,33-dibenzyl-11,30-bis(1H-indol-3-ylmethyl)-13,32-dimethyl-2,21-bis(2-methylpropyl)-5,24-bis(2-methylsulfanylethyl)-3,6,9,12,15,22,25,28,31,34,39,40-dodecaoxo-1,4,7,10,13,16,20,23,26,29,32,35-dodecazatricyclo[34.2.1.117,20]tetracontan-8-yl]propanamide
  • L-668169
Molecular Weight
1606.0 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-07-03
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
L 668169.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible, too many undefined stereo centers

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[27-(3-amino-3-oxopropyl)-14,33-dibenzyl-11,30-bis(1H-indol-3-ylmethyl)-13,32-dimethyl-2,21-bis(2-methylpropyl)-5,24-bis(2-methylsulfanylethyl)-3,6,9,12,15,22,25,28,31,34,39,40-dodecaoxo-1,4,7,10,13,16,20,23,26,29,32,35-dodecazatricyclo[34.2.1.117,20]tetracontan-8-yl]propanamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C82H108N16O14S2/c1-47(2)39-67-77(107)89-59(33-37-113-7)73(103)87-57(27-29-69(83)99)71(101)93-64(44-52-46-86-56-26-18-16-24-54(52)56)80(110)96(6)66(42-50-21-13-10-14-22-50)76(106)92-62-32-36-98(82(62)112)68(40-48(3)4)78(108)90-60(34-38-114-8)74(104)88-58(28-30-70(84)100)72(102)94-63(43-51-45-85-55-25-17-15-23-53(51)55)79(109)95(5)65(41-49-19-11-9-12-20-49)75(105)91-61-31-35-97(67)81(61)111/h9-26,45-48,57-68,85-86H,27-44H2,1-8H3,(H2,83,99)(H2,84,100)(H,87,103)(H,88,104)(H,89,107)(H,90,108)(H,91,105)(H,92,106)(H,93,101)(H,94,102)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

LRAVSBVSGQKVAS-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC2CCN(C2=O)C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC3CCN1C3=O)CC4=CC=CC=C4)C)CC5=CNC6=CC=CC=C65)CCC(=O)N)CCSC)CC(C)C)CC7=CC=CC=C7)C)CC8=CNC9=CC=CC=C98)CCC(=O)N)CCSC
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C82H108N16O14S2
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

137012-28-3

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • cyclo(Gln-D-Trp-N-MePhe-(R)Gly(ANC-2)LeuMet)2
  • L 668,169
  • L 668169
  • L-668,169
  • L-668169

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
1606.0 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
5.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
16
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
24
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
1604.76723453 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1604.76723453 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
482Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
114
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
3130
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
12
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 2021.05.07)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 NLM Curated PubMed Citations

6.3 Chemical Co-Occurrences in Literature

6.4 Chemical-Gene Co-Occurrences in Literature

6.5 Chemical-Disease Co-Occurrences in Literature

7 Classification

7.1 MeSH Tree

7.2 ChemIDplus

8 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. PubChem
  3. Medical Subject Headings (MeSH)
    LICENSE
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    https://www.nlm.nih.gov/copyright.html
CONTENTS