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4-[2-({2-[4-(4-Chloro-benzenesulfonylaminocarbonyl)-benzoylamino]-3-methyl-butyryl}-indan-2-yl-amino)-acetylamino]-2,2-difluoro-3-oxo-5-phenyl-pentanoic acid ethyl ester

PubChem CID
44362881
Structure
4-[2-({2-[4-(4-Chloro-benzenesulfonylaminocarbonyl)-benzoylamino]-3-methyl-butyryl}-indan-2-yl-amino)-acetylamino]-2,2-difluoro-3-oxo-5-phenyl-pentanoic acid ethyl ester_small.png
Molecular Formula
Synonyms
  • CHEMBL145809
  • BDBM50004188
  • 4-[2-({2-[4-(4-Chloro-benzenesulfonylaminocarbonyl)-benzoylamino]-3-methyl-butyryl}-indan-2-yl-amino)-acetylamino]-2,2-difluoro-3-oxo-5-phenyl-pentanoic acid ethyl ester
Molecular Weight
865.3 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
4-[2-({2-[4-(4-Chloro-benzenesulfonylaminocarbonyl)-benzoylamino]-3-methyl-butyryl}-indan-2-yl-amino)-acetylamino]-2,2-difluoro-3-oxo-5-phenyl-pentanoic acid ethyl ester.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

ethyl 4-[[2-[[2-[[4-[(4-chlorophenyl)sulfonylcarbamoyl]benzoyl]amino]-3-methylbutanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C43H43ClF2N4O9S/c1-4-59-42(56)43(45,46)38(52)35(22-27-10-6-5-7-11-27)47-36(51)25-50(33-23-30-12-8-9-13-31(30)24-33)41(55)37(26(2)3)48-39(53)28-14-16-29(17-15-28)40(54)49-60(57,58)34-20-18-32(44)19-21-34/h5-21,26,33,35,37H,4,22-25H2,1-3H3,(H,47,51)(H,48,53)(H,49,54)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

SRBOGQFXAATBGY-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CCOC(=O)C(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C2CC3=CC=CC=C3C2)C(=O)C(C(C)C)NC(=O)C4=CC=C(C=C4)C(=O)NS(=O)(=O)C5=CC=C(C=C5)Cl)(F)F
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C43H43ClF2N4O9S
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
865.3 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
7.4
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
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
18
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
864.2407342 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
864.2407342 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
194Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
60
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1630
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
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
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)

5 Classification

5.1 PFAS and Fluorinated Organic Compounds in PubChem

6 Information Sources

CONTENTS