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Home> Hot Product Listed A   > AKOS005051944
158861-67-7 structure

AKOS005051944

Iupac Name:(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-naphthalen-2-
ylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-
phenylpropanoyl]amino]-N-[(2R)-2-aminopropanoyl]hexanamide
CAS No.:158861-67-7
Molecular Weight:817.9749
Molecular Formula:C14H21N3O3 (isomer)
Names and Identifiers
Synonyms

F3406-3595 MCULE-8632137858 methyl 4-{[({6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl}thio)acetyl]amino}benzoate MOLPORT-009-713-100 n-(2,3-dimethoxybenzyl)-2-(7-oxo-3-(p-tolyl)isothiazolo[4,5-d]pyrimidin-6(7h)-yl)acetamide VU0622368-1 ZINC33300065

Inchi
InChI=1/C45H55N9O6/c1-27(47)41(56)52-38(24-30-19-20-31-14-6-7-15-32(31)22-30)43(58)50-28(2)42(57)53-39(25-33-26-49-35-17-9-8-16-34(33)35)45(60)54-37(23-29-12-4-3-5-13-29)44(59)51-36(40(48)55)18-10-11-21-46/h3-9,12-17,19-20,22,26-28,36-39,49H,10-11,18,21,23-25,46-47H2,1-2H3,(H2,48,55)(H,50,58)(H,51,59)(H,52,56)(H,53,57)(H,54,60)/t27-,28+,36+,37-,38-,39+/m1/s1
Canonical Smiles
CC(C(=O)NC(=O)C(CCCCN)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(C)NC(=O)C(CC4=CC5=CC=CC=C5C=C4)N)N
Isomers Smiles
C[C@H](C(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=
CNC3=CC=CC=C32)NC(=O)[C@H](C)NC(=O)[C@@H](CC4=CC5=CC=CC=C5C=C4)N)N
Properties
Vapour
0mmHg at 25°C
Refractive Index
1.638
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

Computational chemical data
  • Molecular Weight:817.9749g/mol
  • Molecular Formula:C14H21N3O3
  • XLogP3-AA:2.4
  • Exact Mass:817.427531
  • Monoisotopic Mass:817.427531
  • Complexity:1440
  • Rotatable Bond Count:20
  • Hydrogen Bond Donor Count:9
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:256
  • Heavy Atom Count:60
  • Defined Atom Stereocenter Count:6
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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