Cas no 19542-39-3 (Adouetine Y')

Adouetine Y' structure
Adouetine Y' structure
Product Name:Adouetine Y'
CAS No:19542-39-3
MF:C31H42N4O4
MW:534.689588069916
CID:2013460
PubChem ID:5281578
Update Time:2025-04-21

Adouetine Y' Chemical and Physical Properties

Names and Identifiers

    • Adouetine Y'
    • Adouetine Y’
    • adouetine-y'
    • Aduetin Y'
    • myrianthine-B
    • N,N-dimethyl-L-phenylalanine (4S)-7t-(S)-sec-butyl-3t-isopropyl-5,8-dioxo-2-oxa-6,9-diaza-1(1,4)-benzena-cycloundecaphan-10c-en-4r-ylamide
    • (2S)-N-[(3R,4S,7S,10Z)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-phenylpropanamide
    • Adouetine Y
    • (2S)-N-[(3R,4S,7S,10Z)-7-[(2R)-Butan-2-yl]-5,8-dihydroxy-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-phenylpropanimidate
    • DTXSID20415137
    • AC1NQYNV
    • (2S)-N-((3R,4S,7S,10Z)-7-((2S)-butan-2-yl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo(10.2.2)hexadeca-1(14),10,12,15-tetraen-4-yl)-2-(dimethylamino)-3-phenylpropanamide
    • C09994
    • (2S)-N-[(3R,4S,7S,10E)-7-[(2R)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-phenylpropanamide
    • (2S)-N-((3R,4S,7S,10Z)-7-((2R)-Butan-2-yl)-5,8-dihydroxy-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo(10.2.2)hexadeca-1(14),5,8,10,12,15-hexaen-4-yl)-2-(dimethylamino)-3-phenylpropanimidate
    • CHEBI:2493
    • DTXCID40365988
    • 19542-38-2
    • (2S)-N-((3R,4S,7S,10E)-7-((2R)-butan-2-yl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo(10.2.2)hexadeca-1(14),10,12,15-tetraen-4-yl)-2-(dimethylamino)-3-phenylpropanamide
    • Q27105687
    • (2S)-2-(dimethylamino)-N-((2Z,6S,9S,10R)-6-((1S)-1-methylpropyl)-5,8-dioxo-10-phenyl-11-oxa-4,7-diazabicyclo(10.2.2)hexadeca-1(14),2,12,15-tetraen-9-yl)-3-phenyl-propanamide
    • 19542-39-3
    • (2S)-2-(dimethylamino)-N-[(2Z,6S,9S,10R)-6-[(1S)-1-methylpropyl]-5,8-dioxo-10-phenyl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-3-phenyl-propanamide
    • Inchi： 1S/C31H42N4O4/c1-7-21(4)26-30(37)32-18-17-22-13-15-24(16-14-22)39-28(20(2)3)27(31(38)33-26)34-29(36)25(35(5)6)19-23-11-9-8-10-12-23/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,37)(H,33,38)(H,34,36)
    • InChI Key： NFJKQANKUCVGAW-UHFFFAOYSA-N
    • SMILES： CCC(C1C(=O)NC=CC2C=CC(=CC=2)OC(C(C)C)C(NC(C(N(C)C)CC2C=CC=CC=2)=O)C(=O)N1)C

Computed Properties

  • Exact Mass: 568.30495577Da
  • Monoisotopic Mass: 568.30495577Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 42
  • Rotatable Bond Count: 8
  • Complexity: 903
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 5
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 5.4
  • Topological Polar Surface Area: 99.8?2

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