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STK820297 structure
STK820297 structure

STK820297

Iupac Name:6-amino-2-[[2-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CAS No.:87616-84-0
Molecular Weight:873.032
1. Names and Identifiers
1.1 Name
STK820297
1.2 Synonyms

2-(5-isopropyl-1,3,4-thiadiazol-2-yl)-1-(3-propoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione 2-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-1-(3-propoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione 2-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-1-(3-propoxyphenyl)-1h,2h,3h,9h-chromeno[2,3-c]pyrrole-3,9-dione AKOS001692045 AKOS016087681 MOLPORT-000-246-945 ST50121100

1.3 CAS No.
87616-84-0
1.4 CID
4345065
1.5 Molecular Formula
C11H17CLN2O3S (isomer)
1.6 Inchi
InChI=1S/C46H56N12O6/c1-27(54-44(62)39(20-29-23-51-35-15-7-5-13-32(29)35)57-43(61)34(48)22-31-25-50-26-53-31)42(60)56-40(21-30-24-52-36-16-8-6-14-33(30)36)46(64)58-38(19-28-11-3-2-4-12-28)45(63)55-37(41(49)59)17-9-10-18-47/h2-8,11-16,23-27,34,37-40,51-52H,9-10,17-22,47-48H2,1H3,(H2,49,59)(H,50,53)(H,54,62)(H,55,63)(H,56,60)(H,57,61)(H,58,64)
1.7 InChkey
WZHKXNSOCOQYQX-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CN=CN6)N
1.9 Isomers Smiles
CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CN=CN6)N
2. 3D Conformer
3. Properties
3.1 Refractive Index
1.664
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight:873.032g/mol
  • Molecular Formula:C11H17CLN2O3S
  • Compound Is Canonicalized:True
  • Exact Mass:872.445
  • Monoisotopic Mass:872.445
  • Complexity:1570
  • Rotatable Bond Count:23
  • Hydrogen Bond Donor Count:11
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:301A^2
  • Heavy Atom Count:64
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:6
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB/+AAAAAAAAAAAAAAAAAAAAWLFgAAwYMAAAAAAAFgB/gAAHgAQAAAADCjBngQ/0PbJkACo AzV3dACCgC2xEqAJ2aG4dJiIaPLA2bGUIAholgLIyCccicCOgAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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