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3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]benzamide;hydrochloride

PubChem CID
44528491
Structure
3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]benzamide;hydrochloride_small.png
3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]benzamide;hydrochloride_3D_Structure.png
Molecular Formula
Synonyms
  • TCMDC-135171
  • CHEMBL525869
  • SCHEMBL5225042
Molecular Weight
601.2 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Parent Compound
Dates
  • Create:
    2010-01-05
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]benzamide;hydrochloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]benzamide;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C31H40N4O4S.ClH/c1-2-33-27-20-26(21-28(22-27)35-17-9-10-18-40(35,38)39)31(37)34-29(19-25-13-7-4-8-14-25)30(36)23-32-16-15-24-11-5-3-6-12-24;/h3-8,11-14,20-22,29-30,32-33,36H,2,9-10,15-19,23H2,1H3,(H,34,37);1H/t29-,30+;/m0./s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

IZLHLTGCQNGORG-XCCPJCIBSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CCNC1=CC(=CC(=C1)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CNCCC3=CC=CC=C3)O)N4CCCCS4(=O)=O.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C31H41ClN4O4S
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
601.2 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
600.2537047 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
600.2537047 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
119 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
41
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
854
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Patents

5.1 Depositor-Supplied Patent Identifiers

5.2 WIPO PATENTSCOPE

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