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cyclo[DL-Leu-DL-Leu-DL-Leu-DL-Leu-DL-Phe(NHMe)(NHMe)]

PubChem CID
162816550
Structure
cyclo[DL-Leu-DL-Leu-DL-Leu-DL-Leu-DL-Phe(NHMe)(NHMe)]_small.png
cyclo[DL-Leu-DL-Leu-DL-Leu-DL-Leu-DL-Phe(NHMe)(NHMe)]_3D_Structure.png
Molecular Formula
Molecular Weight
628.8 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2022-04-13
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
cyclo[DL-Leu-DL-Leu-DL-Leu-DL-Leu-DL-Phe(NHMe)(NHMe)].png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
cyclo[DL-Leu-DL-Leu-DL-Leu-DL-Leu-DL-Phe(NHMe)(NHMe)]
HELM
PEPTIDE1{(L,[dL]).(L,[dL]).(L,[dL]).(L,[dL]).[*C(=O)C(Cc1ccc(cc1)NC)N* |$_R2;;;;;;;;;;;;;;_R1$|]}$PEPTIDE1,PEPTIDE1,5:R2-1:R1$$$V2.0

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

3-[[4-(methylamino)phenyl]methyl]-6,9,12,15-tetrakis(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C34H56N6O5/c1-19(2)14-25-30(41)36-26(15-20(3)4)31(42)38-28(17-22(7)8)33(44)40-29(18-23-10-12-24(35-9)13-11-23)34(45)39-27(16-21(5)6)32(43)37-25/h10-13,19-22,25-29,35H,14-18H2,1-9H3,(H,36,41)(H,37,43)(H,38,42)(H,39,45)(H,40,44)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

YYMQGHBVKFGSOI-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)NC)CC(C)C)CC(C)C)CC(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C34H56N6O5
Computed by PubChem 2.2 (PubChem release 2021.10.14)

3.3 Other Identifiers

3.3.1 Wikidata

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
628.8 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
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
628.43121891 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
628.43121891 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
158 Ų
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
992
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
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
5
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 Information Sources

CONTENTS