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Home> Hot Product Listed M   > MOLPORT-006-811-812
86917-56-8 structure

MOLPORT-006-811-812

Iupac Name:(2S)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]pentanediamide
CAS No.:86917-56-8
Molecular Weight:1159.378
Molecular Formula:C21H26N6O2S (isomer)
Names and Identifiers
Synonyms

AKOS016395925 MCULE-4989745623 n-[2-(2h-1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-2-(4-chlorophenyl)acetamide hydrochloride

Inchi
InChI=1S/C58H74N14O10S/c1-31(2)50(58(82)71-46(26-33-29-64-39-15-8-5-12-36(33)39)56(80)70-45(55(79)66-41(51(61)75)22-24-83-3)25-32-28-63-38-14-7-4-11-35(32)38)72-57(81)47(27-34-30-65-40-16-9-6-13-37(34)40)69-54(78)44(19-21-49(60)74)68-53(77)43(18-20-48(59)73)67-52(76)42-17-10-23-62-42/h4-9,11-16,28-31,41-47,50,62-65H,10,17-27H2,1-3H3,(H2,59,73)(H2,60,74)(H2,61,75)(H,66,79)(H,67,76)(H,68,77)(H,69,78)(H,70,80)(H,71,82)(H,72,81)/t41-,42+,43-,44-,45+,46+,47+,50-/m0/s1
InChkey
BRNJDUSQUDIUSH-LINJYZGSSA-N
Canonical Smiles
CC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C7CCCN7
Isomers Smiles
CC(C)[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CNC4=CC=CC=
C43)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H]
(CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]7CCCN7
Properties
Refractive Index
1.651
Computational chemical data
  • Molecular Weight:1159.378g/mol
  • Molecular Formula:C21H26N6O2S
  • Compound Is Canonicalized:True
  • Exact Mass:1158.543
  • Monoisotopic Mass:1158.543
  • Complexity:2280
  • Rotatable Bond Count:31
  • Hydrogen Bond Donor Count:14
  • Hydrogen Bond Acceptor Count:12
  • Topological Polar Surface Area:418A^2
  • Heavy Atom Count:83
  • Defined Atom Stereocenter Count:8
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB//ABAAAAAAAAAAAAAAAAAAWLFiwAwYMAAAAAAAFgB/gAAHgQQAAAADSjF3gS+wPLJkAio AzV3VACCgCAxAjAI2aG4ZJgIYPLgkbGUIAhglgDIyAcci8COgAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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