An official website of the United States government

H-Gly-Thr-D-Trp(CHO)-Phe-NMeBzl

PubChem CID
73345468
Structure
H-Gly-Thr-D-Trp(CHO)-Phe-NMeBzl_small.png
Molecular Formula
Synonyms
  • CHEMBL2370432
  • WRCJLCAWCVXMOK-VKVQOMGUSA-N
  • H-Gly-Thr-D-Trp(CHO)-Phe-NMeBzl
Molecular Weight
640.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2014-04-03
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
H-Gly-Thr-D-Trp(CHO)-Phe-NMeBzl.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Biologic Description

SVG Image
SVG Image
Sequence
GTXF

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2S,3R)-2-[(2-aminoacetyl)amino]-N-[(2R)-1-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-3-hydroxybutanamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C35H40N6O6/c1-23(43)32(39-31(44)19-36)34(46)37-28(18-26-21-41(22-42)30-16-10-9-15-27(26)30)33(45)38-29(17-24-11-5-3-6-12-24)35(47)40(2)20-25-13-7-4-8-14-25/h3-16,21-23,28-29,32,43H,17-20,36H2,1-2H3,(H,37,46)(H,38,45)(H,39,44)/t23-,28-,29+,32+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

WRCJLCAWCVXMOK-VKVQOMGUSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

C[C@H]([C@@H](C(=O)N[C@H](CC1=CN(C2=CC=CC=C21)C=O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N(C)CC4=CC=CC=C4)NC(=O)CN)O
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

3.2 Molecular Formula

C35H40N6O6
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3.3 Other Identifiers

3.3.1 ChEMBL ID

3.3.2 Nikkaji Number

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
640.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
14
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
640.30093302 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
640.30093302 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
176Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
47
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 2021.05.07)
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 2021.05.07)

6 Literature

6.1 Consolidated References

7 Patents

7.1 Depositor-Supplied Patent Identifiers

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 MolGenie Organic Chemistry Ontology

10 Information Sources

CONTENTS