Cas no 52801-20-4 (N-[(3R,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-N~2~,N~2~-dimethyl-L-leucinamide)

N-[(3R,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-N~2~,N~2~-dimethyl-L-leucinamide structure
52801-20-4 structure
Product Name:N-[(3R,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-N~2~,N~2~-dimethyl-L-leucinamide
CAS No:52801-20-4
MF:C34H40N4O4
MW:568.705808639526
CID:1578793
PubChem ID:5855406
Update Time:2025-04-21

N-[(3R,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-N~2~,N~2~-dimethyl-L-leucinamide Chemical and Physical Properties

Names and Identifiers

    • N-[(3R,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-N~2~,N~2~-dimethyl-L-leucinamide
    • (2S)-N-[(2Z,6S,9S,10R)-6-benzyl-5,8-dioxo-10-phenyl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-2-(dimethylamino)-4-methylpentanamide
    • Q27106239
    • DTXSID90415144
    • Crenatine A
    • 52801-20-4
    • CHEBI:3911
    • (2S)-N-[(3R,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide
    • Inchi： 1S/C34H40N4O4/c1-23(2)21-29(38(3)4)33(40)37-30-31(26-13-9-6-10-14-26)42-27-17-15-24(16-18-27)19-20-35-32(39)28(36-34(30)41)22-25-11-7-5-8-12-25/h5-20,23,28-31H,21-22H2,1-4H3,(H,35,39)(H,36,41)(H,37,40)/b20-19-/t28-,29-,30-,31+/m0/s1
    • InChI Key： NAMLDTWANUOXLT-GQIVPORTSA-N
    • SMILES： O1C2C=CC(C=CNC([C@H](CC3C=CC=CC=3)NC([C@H]([C@H]1C1C=CC=CC=1)NC([C@H](CC(C)C)N(C)C)=O)=O)=O)=CC=2 |c:5|

Computed Properties

  • Exact Mass: 568.3052
  • Monoisotopic Mass: 568.30495577g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 42
  • Rotatable Bond Count: 8
  • Complexity: 901
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 99.8?2
  • XLogP3: 5.4

Experimental Properties

  • Density: 1.2
  • Boiling Point: 834.2°C at 760 mmHg
  • Flash Point: 458.3°C
  • Refractive Index: 1.617
  • PSA: 99.77

N-[(3R,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-N~2~,N~2~-dimethyl-L-leucinamide Related Literature

Related Categories

52801-20-4 (N-[(3R,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-N~2~,N~2~-dimethyl-L-leucinamide) Related Products

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