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8R9U6E8Q8S

PubChem CID
131875051
Structure
8R9U6E8Q8S_small.png
Molecular Formula
Synonyms
  • 174761-17-2
  • 8R9U6E8Q8S
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-5-[(3-methyl-2-buten-1-yl)oxy]-1,5-dioxo-2-[2-[[(phenylmethoxy)carbonyl]amino]-4-thiazolyl]-2-penten-1-yl]amino]-8-oxo-, diphenylmethyl ester, (6R,7R)-
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-5-[(3-methyl-2-butenyl)oxy]-1,5-dioxo-2-[2-[[(phenylmethoxy)carbonyl]amino]-4-thiazolyl]-2-pentenyl]amino]-8-oxo-, diphenylmethyl ester, (6R,7R)-
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[5-[(3-methyl-2-buten-1-yl)oxy]-1,5-dioxo-2-[2-[[(phenylmethoxy)carbonyl]amino]-4-thiazolyl]-2-penten-1-yl]amino]-8-oxo-, diphenylmethyl ester, (6R,7R)-
Molecular Weight
778.9 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2017-12-18
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
8R9U6E8Q8S.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

benzhydryl (6R,7R)-7-[[(Z)-5-(3-methylbut-2-enoxy)-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C41H38N4O8S2/c1-26(2)20-22-51-33(46)19-18-30(31-25-55-40(42-31)44-41(50)52-24-27-12-6-3-7-13-27)36(47)43-34-37(48)45-32(21-23-54-38(34)45)39(49)53-35(28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-18,20-21,25,34-35,38H,19,22-24H2,1-2H3,(H,43,47)(H,42,44,50)/b30-18-/t34-,38-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

GIOZKCVDXZBJHC-HYIQRGDBSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC(=CCOC(=O)C/C=C(/C1=CSC(=N1)NC(=O)OCC2=CC=CC=C2)\C(=O)N[C@H]3[C@@H]4N(C3=O)C(=CCS4)C(=O)OC(C5=CC=CC=C5)C6=CC=CC=C6)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C41H38N4O8S2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

174761-17-2

2.3.2 UNII

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
778.9 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
6.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
17
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
778.21310653 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
778.21310653 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
207 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
55
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1460
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
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
1
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 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 Thieme References

6.3 Chemical Co-Occurrences in Literature

7 Information Sources

  1. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
    Diphenylmethyl (6R,7R)-7-[[(2Z)-5-[(3-methyl-2-buten-1-yl)oxy]-1,5-dioxo-2-[2-[[(phenylmethoxy)carbonyl]amino]-4-thiazolyl]-2-penten-1-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
    https://gsrs.ncats.nih.gov/ginas/app/beta/substances/8R9U6E8Q8S
  2. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  3. PubChem
CONTENTS