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acs.jmedchem.1c00409_ST.142

PubChem CID
162533668
Structure
acs.jmedchem.1c00409_ST.142_small.png
Molecular Formula
Synonyms
  • BDBM512549
  • acs.jmedchem.1c00409_ST.142
Molecular Weight
642.8 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2022-02-09
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
acs.jmedchem.1c00409_ST.142.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2R)-1-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C32H46N6O6S/c1-18(2)13-25(30(42)35-24(14-21-11-12-33-29(21)41)28(40)32-34-16-20(5)45-32)36-31(43)27(19(3)4)37-26(39)17-44-23-10-8-9-22(15-23)38(6)7/h8-10,15-16,18-19,21,24-25,27H,11-14,17H2,1-7H3,(H,33,41)(H,35,42)(H,36,43)(H,37,39)/t21-,24-,25-,27-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

CEZLCCHFGRIUBL-VBCUVWSKSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC1=CN=C(S1)C(=O)[C@@H](C[C@H]2CCNC2=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)COC3=CC=CC(=C3)N(C)C
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C32H46N6O6S
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
642.8 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
4.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
16
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
642.31995438 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
642.31995438 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
187Ų
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
1040
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
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 2021.10.14)

5 Literature

5.1 Consolidated References

6 Interactions and Pathways

6.1 Chemical-Target Interactions

7 Biological Test Results

7.1 BioAssay Results

8 Information Sources

  1. BindingDB
    LICENSE
    All data curated by BindingDB staff are provided under the Creative Commons Attribution 3.0 License (https://creativecommons.org/licenses/by/3.0/us/).
    https://www.bindingdb.org/rwd/bind/info.jsp
  2. PubChem
CONTENTS