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US11459339, Example 115

PubChem CID
155393581
Structure
US11459339, Example 115_small.png
Molecular Formula
Synonyms
  • SCHEMBL22779975
  • BDBM575568
  • US11459339, Example 115
  • tetraethyl 2,2'-((((((2,2'-dimethyl- [1,1'-biphenyl]-3,3'-diyl)bis(azanediyl)) bis(carbonyl))bis(4-cyclopropylpyridine- 6,3-diyl))bis(methylene))bis(azanediyl)) (2S,2'S)-disuccinate
Molecular Weight
905.0 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2021-01-30
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
US11459339, Example 115.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

diethyl (2S)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2S)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridin-3-yl]methylamino]butanedioate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C50H60N6O10/c1-7-63-45(57)23-43(49(61)65-9-3)53-27-33-25-51-41(21-37(33)31-17-18-31)47(59)55-39-15-11-13-35(29(39)5)36-14-12-16-40(30(36)6)56-48(60)42-22-38(32-19-20-32)34(26-52-42)28-54-44(50(62)66-10-4)24-46(58)64-8-2/h11-16,21-22,25-26,31-32,43-44,53-54H,7-10,17-20,23-24,27-28H2,1-6H3,(H,55,59)(H,56,60)/t43-,44-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

IRNDYWPLLGKYFL-CXNSMIOJSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CCOC(=O)C[C@@H](C(=O)OCC)NCC1=CN=C(C=C1C2CC2)C(=O)NC3=CC=CC(=C3C)C4=C(C(=CC=C4)NC(=O)C5=NC=C(C(=C5)C6CC6)CN[C@@H](CC(=O)OCC)C(=O)OCC)C
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C50H60N6O10
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
905.0 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
6.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
14
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
27
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
904.43709213 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
904.43709213 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
213Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
66
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1510
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
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 2021.01.04)

5 Patents

5.1 Depositor-Supplied Patent Identifiers

6 Biological Test Results

6.1 BioAssay Results

7 Information Sources

CONTENTS