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1-O-benzyl-2-deoxy-2-C-ethenylidene-4,5-O-isopropylidene-D-erythro-pentitol structure
1-O-benzyl-2-deoxy-2-C-ethenylidene-4,5-O-isopropylidene-D-erythro-pentitol structure

1-O-benzyl-2-deoxy-2-C-ethenylidene-4,5-O-isopropylidene-D-erythro-pentitol

Iupac Name:2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;(E)-but-2-enedioic acid
CAS No.:339539-92-3
Molecular Weight:662.788
1. Names and Identifiers
1.1 Name
1-O-benzyl-2-deoxy-2-C-ethenylidene-4,5-O-isopropylidene-D-erythro-pentitol
1.2 CAS No.
339539-92-3
1.3 CID
71576657
1.4 Molecular Formula
C6H10OS (isomer)
1.5 Inchi
InChI=1S/C31H42N6O3.C4H4O4/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22;5-3(6)1-2-4(7)8/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39);1-2H,(H,5,6)(H,7,8)/b;2-1+/t26-,31-;/m1./s1
1.6 InChkey
RJIOUAKEXOTTOG-LUDSMFHYSA-N
1.7 Canonical Smiles
CC(C)(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCCC(C3)(CC4=CC=CC=C4)C(=O)N(C)N(C)C)N.C(=CC(=O)O)C(=O)O
1.8 Isomers Smiles
CC(C)(C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N3CCC[C@](C3)(CC4=CC=CC=C4)C(=O)N(C)N(C)C)N.C(=C/C(=O)O)\C(=O)O
2. 3D Conformer
3. Computational chemical data
  • Molecular Weight:662.788g/mol
  • Molecular Formula:C6H10OS
  • Compound Is Canonicalized:True
  • Exact Mass:662.343
  • Monoisotopic Mass:662.343
  • Complexity:1020
  • Rotatable Bond Count:11
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:189A^2
  • Heavy Atom Count:48
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADcfB/uAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAYCAAADqjBngQ+yPPJkgCo AzX3XACCgCAxAiAa2aG4ZNgIZPrA0bGUMAhglgDI2YcYicCPgAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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