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N-(Adamantyl-sulfonyl)-N-(methoxy succinate) lys-pro-val-trifluromethane

PubChem CID
44353465
Structure
N-(Adamantyl-sulfonyl)-N-(methoxy succinate) lys-pro-val-trifluromethane_small.png
Molecular Formula
Synonyms
  • CHEMBL130253
  • BDBM50014738
  • N-(Adamantyl-sulfonyl)-N-(methoxy succinate) lys-pro-val-trifluromethane
Molecular Weight
706.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2009-11-19
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-(Adamantyl-sulfonyl)-N-(methoxy succinate) lys-pro-val-trifluromethane.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Biologic Description

SVG Image
SVG Image
Sequence
XPV

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

methyl 4-[[(5S)-5-(1-adamantylsulfonylamino)-6-oxo-6-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]hexyl]amino]-4-oxobutanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C32H49F3N4O8S/c1-19(2)27(28(42)32(33,34)35)37-29(43)24-8-6-12-39(24)30(44)23(7-4-5-11-36-25(40)9-10-26(41)47-3)38-48(45,46)31-16-20-13-21(17-31)15-22(14-20)18-31/h19-24,27,38H,4-18H2,1-3H3,(H,36,40)(H,37,43)/t20?,21?,22?,23-,24-,27-,31?/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

WRCDPTWUTSGXIE-RVBWGZEVSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

CC(C)[C@@H](C(=O)C(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)CCC(=O)OC)NS(=O)(=O)C23CC4CC(C2)CC(C4)C3
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

3.2 Molecular Formula

C32H49F3N4O8S
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
706.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.8
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
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
17
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
706.32232019 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
706.32232019 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
176Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
48
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1290
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
3
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 2019.01.04)

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 ChEMBL Target Tree

7.2 PFAS and Fluorinated Organic Compounds in PubChem

7.3 MolGenie Organic Chemistry Ontology

8 Information Sources

CONTENTS