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1-(4-aminobutyl)-9,13-dibenzyl-17-[(2R)-2-hydroxypropyl]-5-[2-(1H-indol-3-yl)ethyl]-1,5,9,13,17-pentazacycloicosane-2,6,10,14,18-pentone

PubChem CID
90665461
Structure
1-(4-aminobutyl)-9,13-dibenzyl-17-[(2R)-2-hydroxypropyl]-5-[2-(1H-indol-3-yl)ethyl]-1,5,9,13,17-pentazacycloicosane-2,6,10,14,18-pentone_small.png
Molecular Formula
Synonyms
CHEMBL3218123
Molecular Weight
808.0 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2015-03-11
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-(4-aminobutyl)-9,13-dibenzyl-17-[(2R)-2-hydroxypropyl]-5-[2-(1H-indol-3-yl)ethyl]-1,5,9,13,17-pentazacycloicosane-2,6,10,14,18-pentone.png

1.2 3D Status

Conformer generation is disallowed since too many atoms

2 Biologic Description

SVG Image
SVG Image

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

1-(4-aminobutyl)-9,13-dibenzyl-17-[(2R)-2-hydroxypropyl]-5-[2-(1H-indol-3-yl)ethyl]-1,5,9,13,17-pentazacycloicosane-2,6,10,14,18-pentone
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C46H61N7O6/c1-36(54)33-51-29-22-45(58)53(35-38-14-6-3-7-15-38)31-23-46(59)52(34-37-12-4-2-5-13-37)30-21-43(56)50(26-18-39-32-48-41-17-9-8-16-40(39)41)28-19-42(55)49(25-11-10-24-47)27-20-44(51)57/h2-9,12-17,32,36,48,54H,10-11,18-31,33-35,47H2,1H3/t36-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

DIOYVLVEKIRKSJ-PSXMRANNSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

C[C@H](CN1CCC(=O)N(CCC(=O)N(CCC(=O)N(CCC(=O)N(CCC1=O)CCCCN)CCC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)O
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

3.2 Molecular Formula

C46H61N7O6
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3.3 Other Identifiers

3.3.1 ChEMBL ID

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
808.0 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
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
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
807.46833269 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
807.46833269 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
164Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
59
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1320
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
1
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 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 ChEMBL Target Tree

7.2 MolGenie Organic Chemistry Ontology

8 Information Sources

CONTENTS