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(3S)-N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

PubChem CID
127032169
Structure
(3S)-N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide_small.png
(3S)-N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide_3D_Structure.png
Molecular Formula
Synonyms
  • CHEMBL3787718
  • SCHEMBL18755185
Molecular Weight
484.6 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2017-06-06
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(3S)-N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(3S)-N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

3.1.2 InChI

InChI=1S/C30H36N4O2/c31-27(17-9-10-18-32-30(36)28-19-24-15-7-8-16-25(24)20-33-28)29(35)34-21-26(22-11-3-1-4-12-22)23-13-5-2-6-14-23/h1-8,11-16,26-28,33H,9-10,17-21,31H2,(H,32,36)(H,34,35)/t27-,28-/m0/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.3 InChIKey

BPYCTNYCWWGTQW-NSOVKSMOSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.4 SMILES

C1[C@H](NCC2=CC=CC=C21)C(=O)NCCCC[C@@H](C(=O)NCC(C3=CC=CC=C3)C4=CC=CC=C4)N
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

3.2 Molecular Formula

C30H36N4O2
Computed by PubChem 2.2 (PubChem release 2024.11.20)

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
484.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.6
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
484.28382640 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
484.28382640 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
96.3Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
36
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
656
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
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 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 WIPO PATENTSCOPE

7 Classification

7.1 MolGenie Organic Chemistry Ontology

8 Information Sources

CONTENTS